2-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 605158
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1c(C(=O)O)cccn1)C
• Canonical SMILES: CN(Cc1ncccc1C(=O)O)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H20N4O2/c1-20(9-14-12(16(21)22)6-4-8-17-14)10-15-11-5-2-3-7-13(11)18-19-15/h4,6,8H,2-3,5,7,9-10H2,1H3,(H,18,19)(H,21,22)
• InChIKey: SEKXOCZHLKHVNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}pyridine-3-carboxylic acid
• 别名: 2-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.2531128
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46701565
• LogD (pH = 7.4): -1.5128186
• Log P: -0.3794247
• 摩尔折射率: 84.4693 cm^3
• 极化性: 31.696247 Å^3
• 极化表面积: 82.11 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: 1.31
• LOG S: -2.51
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5