3-amino-N-methyl-3-phenyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 764205
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: C(=O)(CC(c1ccccc1)N)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)CC(c1ccccc1)N
• InChI: InChI=1S/C20H22N4O/c1-23(20(25)14-19(21)17-6-3-2-4-7-17)15-16-8-10-18(11-9-16)24-13-5-12-22-24/h2-13,19H,14-15,21H2,1H3
• InChIKey: HZOYGNFLBCSSJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-methyl-3-phenyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-amino-N-methyl-3-phenyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: 3-amino-N-methyl-3-phenyl-N-[4-(1H-pyrazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4731492
• LogD (pH = 7.4): 1.0344822
• Log P: 2.3244786
• 摩尔折射率: 99.5755 cm^3
• 极化性: 38.96485 Å^3
• 极化表面积: 64.15 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: 2.22
• LOG S: -3.53
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6