N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-6-oxopiperazine-2-carboxamide

• ChemBase编号: 576929
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1n(c2c(c1CNC(=O)C1NC(=O)CNC1)cc(cc2)C)C
• Canonical SMILES: Cn1nc(c2c1ccc(c2)C)CNC(=O)C1CNCC(=O)N1
• InChI: InChI=1S/C15H19N5O2/c1-9-3-4-13-10(5-9)11(19-20(13)2)7-17-15(22)12-6-16-8-14(21)18-12/h3-5,12,16H,6-8H2,1-2H3,(H,17,22)(H,18,21)
• InChIKey: FBBMTAAWCZRQPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-6-oxopiperazine-2-carboxamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-6-oxopiperazine-2-carboxamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-6-oxopiperazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.113205
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4944031
• LogD (pH = 7.4): -0.63332015
• Log P: -0.5969093
• 摩尔折射率: 92.4394 cm^3
• 极化性: 32.42567 Å^3
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.14
• LOG S: -2.59
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 3