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

• ChemBase编号: 774147
• 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)NCc1cnccc1)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1cccnc1)C(=O)O)C
• InChI: InChI=1S/C18H24N4O2/c1-12(2)11-22-16-6-5-14(8-15(16)17(21-22)18(23)24)20-10-13-4-3-7-19-9-13/h3-4,7,9,12,14,20H,5-6,8,10-11H2,1-2H3,(H,23,24)
• InChIKey: NOBFOVYKYWEVHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8178313
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12364668
• LogD (pH = 7.4): -0.12432346
• Log P: -0.1215864
• 摩尔折射率: 103.6608 cm^3
• 极化性: 35.30713 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: 1.5
• LOG S: -1.58
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6