1-(2-methylpropyl)-5-[(pyridin-2-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 816945
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1ncccc1)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1ccccn1)C(=O)O)C
• InChI: InChI=1S/C18H24N4O2/c1-12(2)11-22-16-7-6-13(9-15(16)17(21-22)18(23)24)20-10-14-5-3-4-8-19-14/h3-5,8,12-13,20H,6-7,9-11H2,1-2H3,(H,23,24)
• InChIKey: UTJVCLSLDDLSIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-5-[(pyridin-2-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-(2-methylpropyl)-5-[(pyridin-2-ylmethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-isobutyl-5-[(pyridin-2-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• LogD (pH = 7.4): -0.060885713
• Log P: -0.039941706
• 摩尔折射率: 103.1386 cm^3
• 极化性: 35.30795 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
• Acid pKa: 3.1106267
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.040341325

Provided by Chembridge

• Log P: 1.5
• LOG S: -1.58
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2