1-(cyclopropylmethyl)-5-[2-(methylamino)pyridine-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 541413
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nccc1)NC)C2)CC1CC1)C(=O)O
• Canonical SMILES: CNc1ncccc1C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C18H21N5O3/c1-19-16-12(3-2-7-20-16)17(24)22-8-6-14-13(10-22)15(18(25)26)21-23(14)9-11-4-5-11/h2-3,7,11H,4-6,8-10H2,1H3,(H,19,20)(H,25,26)
• InChIKey: FWRPLLGUOOBWHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[2-(methylamino)pyridine-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[2-(methylamino)pyridine-3-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-{[2-(methylamino)pyridin-3-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1294482
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.50212836
• LogD (pH = 7.4): -1.8152488
• Log P: -0.12343626
• 摩尔折射率: 108.9199 cm^3
• 极化性: 35.412346 Å^3
• 极化表面积: 100.35 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: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.59
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5