N-{[4-(aminomethyl)phenyl]methyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 455603
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)CNC(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C17H24N4O/c1-12(2)8-15-9-16(21(3)20-15)17(22)19-11-14-6-4-13(10-18)5-7-14/h4-7,9,12H,8,10-11,18H2,1-3H3,(H,19,22)
• InChIKey: YYWRDUABTHZUMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(aminomethyl)phenyl]methyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[4-(aminomethyl)phenyl]methyl}-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[4-(aminomethyl)benzyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.412321
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.178712
• LogD (pH = 7.4): -0.23851384
• Log P: 1.8091587
• 摩尔折射率: 100.268 cm^3
• 极化性: 33.818916 Å^3
• 极化表面积: 72.94 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: 2
• Log P: 2.19
• LOG S: -3.26
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 6