3-methyl-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 588158
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1([nH]nc(c1)C)C(=O)NCC1CN(CC(C)C)CCC1
• Canonical SMILES: CC(CN1CCCC(C1)CNC(=O)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C15H26N4O/c1-11(2)9-19-6-4-5-13(10-19)8-16-15(20)14-7-12(3)17-18-14/h7,11,13H,4-6,8-10H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: WQGLZNBLIDAAAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: N-[(1-isobutylpiperidin-3-yl)methyl]-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.477674
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2610993
• LogD (pH = 7.4): -1.1939474
• Log P: 0.58333147
• 摩尔折射率: 82.104 cm^3
• 极化性: 30.951431 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.2
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5