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

• ChemBase编号: 315855
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(c(cc1)OC)OC)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C26H29N5O4/c1-34-22-9-8-18(13-23(22)35-2)26(33)30-12-10-21-20(16-30)24(29-31(21)15-17-6-7-17)25(32)28-14-19-5-3-4-11-27-19/h3-5,8-9,11,13,17H,6-7,10,12,14-16H2,1-2H3,(H,28,32)
• InChIKey: SCCAJLSHDGHPFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(3,4-dimethoxybenzoyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(3,4-dimethoxybenzoyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(3,4-dimethoxybenzoyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.839122
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6504642
• LogD (pH = 7.4): 1.6682022
• Log P: 1.6684335
• 摩尔折射率: 142.1483 cm^3
• 极化性: 49.35879 Å^3
• 极化表面积: 98.58 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: 7
• 质子供体: 1
• Log P: 1.59
• LOG S: -6.03
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6