3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-N-(1-methyl-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 641460
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(NC(=O)c2cc(CN(Cc3n[nH]c(c3)C3CC3)C)ccc2)n(ncc1)C
• Canonical SMILES: CN(Cc1n[nH]c(c1)C1CC1)Cc1cccc(c1)C(=O)Nc1ccnn1C
• InChI: InChI=1S/C20H24N6O/c1-25(13-17-11-18(24-23-17)15-6-7-15)12-14-4-3-5-16(10-14)20(27)22-19-8-9-21-26(19)2/h3-5,8-11,15H,6-7,12-13H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: JUYXJWFJLQNWDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-N-(1-methyl-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: 3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-N-(2-methylpyrazol-3-yl)benzamide
• 别名: 3-{[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]methyl}-N-(1-methyl-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.725217
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2593906
• LogD (pH = 7.4): 2.210664
• Log P: 2.257138
• 摩尔折射率: 118.4118 cm^3
• 极化性: 39.67021 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.21
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7