4-{[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 656550
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(Cc2c(n[nH]c2)C(=O)O)CCC1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCCC1c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C17H19N5O2/c1-10-4-2-5-12-14(10)20-16(19-12)13-6-3-7-22(13)9-11-8-18-21-15(11)17(23)24/h2,4-5,8,13H,3,6-7,9H2,1H3,(H,18,21)(H,19,20)(H,23,24)
• InChIKey: RDCKLWIIYYUNCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6997833
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.16177034
• LogD (pH = 7.4): -0.5644181
• Log P: -0.16102313
• 摩尔折射率: 90.3499 cm^3
• 极化性: 35.147915 Å^3
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.18
• LOG S: -2.58
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4