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

• ChemBase编号: 427009
• 分子式: C22H23N7O2S2
• 平均质量: 481.59372
• 单一同位素质量: 481.13546501
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1nc2n(c1)ccs2)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1nccs1)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C22H23N7O2S2/c30-19(9-15-12-28-6-8-33-22(28)25-15)27-5-3-17-16(13-27)20(26-29(17)11-14-1-2-14)21(31)24-10-18-23-4-7-32-18/h4,6-8,12,14H,1-3,5,9-11,13H2,(H,24,31)
• InChIKey: CEMUCAVGKIXYJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7002535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0241345
• LogD (pH = 7.4): 1.0377796
• Log P: 1.0379565
• 摩尔折射率: 147.5702 cm^3
• 极化性: 46.800293 Å^3
• 极化表面积: 97.42 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: 1
• Log P: 1.89
• LOG S: -6.24
• 极化表面积: 97.42 Å^2
• 可自由旋转的化学键: 7