1-(cyclopropylmethyl)-N-methyl-5-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 416299
• 分子式: C25H27N7O2S
• 平均质量: 489.59258
• 单一同位素质量: 489.19469414
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C(=O)c1nc3n(c1)cc(cc3)C)C2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C25H27N7O2S/c1-16-3-6-22-27-20(13-31(22)9-16)24(33)30-8-7-21-19(12-30)23(28-32(21)10-17-4-5-17)25(34)29(2)11-18-14-35-15-26-18/h3,6,9,13-15,17H,4-5,7-8,10-12H2,1-2H3
• InChIKey: ARHNCLUCXQSUMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-methyl-5-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-methyl-5-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-methyl-5-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7604555
• LogD (pH = 7.4): 1.7693777
• Log P: 1.7694927
• 摩尔折射率: 146.0315 cm^3
• 极化性: 49.597317 Å^3
• 极化表面积: 88.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.59
• LOG S: -5.3
• 极化表面积: 88.63 Å^2
• 可自由旋转的化学键: 6