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

• ChemBase编号: 838316
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1([nH]nc(c1)CC(C)C)C(=O)NCC1CN(CCC1)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)NCC1CCCN(C1)C)C
• InChI: InChI=1S/C15H26N4O/c1-11(2)7-13-8-14(18-17-13)15(20)16-9-12-5-4-6-19(3)10-12/h8,11-12H,4-7,9-10H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: VCQWNKRKIUJDTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.839531
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7993174
• LogD (pH = 7.4): -0.17560463
• Log P: 1.0325747
• 摩尔折射率: 82.1363 cm^3
• 极化性: 30.950996 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