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

• ChemBase编号: 475033
• 分子式: C23H27N5OS
• 平均质量: 421.55838
• 单一同位素质量: 421.19363151
• SMILES: c12c(nn(c1CCN(C2)Cc1sc(nc1)c1ccccc1)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1cnc(s1)c1ccccc1)CC1CC1
• InChI: InChI=1S/C23H27N5OS/c1-2-24-22(29)21-19-15-27(11-10-20(19)28(26-21)13-16-8-9-16)14-18-12-25-23(30-18)17-6-4-3-5-7-17/h3-7,12,16H,2,8-11,13-15H2,1H3,(H,24,29)
• InChIKey: GKRMTLQOFXDHSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-ethyl-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-ethyl-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-ethyl-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.118087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8437678
• LogD (pH = 7.4): 3.1034553
• Log P: 3.2117183
• 摩尔折射率: 141.802 cm^3
• 极化性: 45.942413 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -5.95
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6