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

• ChemBase编号: 392435
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1ccc(cc1)CN
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1ccc(cc1)CN
• InChI: InChI=1S/C16H22N4O/c1-3-8-20-12(2)15(11-19-20)16(21)18-10-14-6-4-13(9-17)5-7-14/h4-7,11H,3,8-10,17H2,1-2H3,(H,18,21)
• InChIKey: VOYFCGYEFSBDQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.740317
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.583272
• LogD (pH = 7.4): -0.64311457
• Log P: 1.4045554
• 摩尔折射率: 96.4448 cm^3
• 极化性: 31.977007 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: 1.45
• LOG S: -2.53
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 6