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

• ChemBase编号: 356325
• 分子式: C23H27N5O2S
• 平均质量: 437.55778
• 单一同位素质量: 437.18854613
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)OC)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: COc1ccc(cc1)CN1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1nccs1
• InChI: InChI=1S/C23H27N5O2S/c1-30-18-6-4-16(5-7-18)13-27-10-8-20-19(15-27)22(26-28(20)14-17-2-3-17)23(29)25-12-21-24-9-11-31-21/h4-7,9,11,17H,2-3,8,10,12-15H2,1H3,(H,25,29)
• InChIKey: VVYSBPJSWFWVFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(4-methoxybenzyl)-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: 13.815334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91799605
• LogD (pH = 7.4): 2.2168732
• Log P: 2.337669
• 摩尔折射率: 132.5705 cm^3
• 极化性: 45.954845 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.01
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7