1-(cyclopropylmethyl)-N-ethyl-5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 366005
• 分子式: C19H22N6O2S
• 平均质量: 398.48198
• 单一同位素质量: 398.15249497
• SMILES: c12c(nn(c1CCN(C(=O)c1nc3n(c1)ccs3)C2)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cn2c(n1)scc2)CC1CC1
• InChI: InChI=1S/C19H22N6O2S/c1-2-20-17(26)16-13-10-23(6-5-15(13)25(22-16)9-12-3-4-12)18(27)14-11-24-7-8-28-19(24)21-14/h7-8,11-12H,2-6,9-10H2,1H3,(H,20,26)
• InChIKey: PRSWXESIELOAMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-ethyl-5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-ethyl-5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-ethyl-5-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.001688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95813435
• LogD (pH = 7.4): 0.95816624
• Log P: 0.9581667
• 摩尔折射率: 129.1194 cm^3
• 极化性: 39.192505 Å^3
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -5.73
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 4