1-propyl-5-[(pyridin-4-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 652304
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1ccncc1)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1ccncc1)C(=O)O
• InChI: InChI=1S/C17H22N4O2/c1-2-9-21-15-4-3-13(10-14(15)16(20-21)17(22)23)19-11-12-5-7-18-8-6-12/h5-8,13,19H,2-4,9-11H2,1H3,(H,22,23)
• InChIKey: YWKLPWPEBABUIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-propyl-5-[(pyridin-4-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-propyl-5-[(pyridin-4-ylmethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-propyl-5-[(pyridin-4-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2718418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4876644
• LogD (pH = 7.4): -0.48853374
• Log P: -0.48624653
• 摩尔折射率: 99.1892 cm^3
• 极化性: 33.46876 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.16
• LOG S: -1.18
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6