1-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 645463
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCC1CCCN(C1)C)C)C
• InChI: InChI=1S/C17H30N4O/c1-13(2)10-15-11-16(21(4)19-15)17(22)18-8-7-14-6-5-9-20(3)12-14/h11,13-14H,5-10,12H2,1-4H3,(H,18,22)
• InChIKey: SBIVFOZQSOCOOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442879
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4677773
• LogD (pH = 7.4): -0.11037261
• Log P: 1.8908926
• 摩尔折射率: 102.0521 cm^3
• 极化性: 34.552017 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.9
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6