1-methyl-4-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazine-2-carboxylic acid

• ChemBase编号: 860891
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C15H22N4O3/c1-17-7-8-19(9-12(17)15(21)22)14(20)13-10-5-3-4-6-11(10)18(2)16-13/h12H,3-9H2,1-2H3,(H,21,22)
• InChIKey: ISXWRRYYKFEEDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2534566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8200027
• LogD (pH = 7.4): -2.1204002
• Log P: -1.8142717
• 摩尔折射率: 92.8549 cm^3
• 极化性: 30.657282 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -4.38
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2