5-(azepan-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 675333
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c12c(nn(c1CCC(C2)N1CCCCCC1)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N1CCCCCC1)C(=O)O)C
• InChI: InChI=1S/C18H29N3O2/c1-13(2)12-21-16-8-7-14(20-9-5-3-4-6-10-20)11-15(16)17(19-21)18(22)23/h13-14H,3-12H2,1-2H3,(H,22,23)
• InChIKey: KNWBKIIGADMJPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepan-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-(azepan-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-azepan-1-yl-1-isobutyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8994913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79044527
• LogD (pH = 7.4): 0.788929
• Log P: 0.7909965
• 摩尔折射率: 103.2428 cm^3
• 极化性: 35.091103 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.34
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4