1-(cyclopropylmethyl)-5-[2-(2H-indazol-2-yl)acetyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 585329
• 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(C2)C(=O)Cn1nc2c(c1)cccc2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1cscn1)C)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C25H27N7O2S/c1-29(12-19-15-35-16-26-19)25(34)24-20-13-30(9-8-22(20)32(28-24)10-17-6-7-17)23(33)14-31-11-18-4-2-3-5-21(18)27-31/h2-5,11,15-17H,6-10,12-14H2,1H3
• InChIKey: DHQKZMIJTFIVQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[2-(2H-indazol-2-yl)acetyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[2-(indazol-2-yl)acetyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(2H-indazol-2-ylacetyl)-N-methyl-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): 1.7073456
• LogD (pH = 7.4): 1.707503
• Log P: 1.707505
• 摩尔折射率: 155.2939 cm^3
• 极化性: 51.197926 Å^3
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.35
• LOG S: -4.61
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 7