4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 485059
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1([nH]nc(c1)CN(Cc1ccc(C(=O)Nc2cn(nc2)C)cc1)C)C1CC1
• Canonical SMILES: CN(Cc1n[nH]c(c1)C1CC1)Cc1ccc(cc1)C(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C20H24N6O/c1-25(12-17-9-19(24-23-17)15-7-8-15)11-14-3-5-16(6-4-14)20(27)22-18-10-21-26(2)13-18/h3-6,9-10,13,15H,7-8,11-12H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: GZRVYNTYUXMHTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: 4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-N-(1-methylpyrazol-4-yl)benzamide
• 别名: 4-{[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.924969
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8723651
• LogD (pH = 7.4): 2.0753465
• Log P: 2.1678472
• 摩尔折射率: 119.1585 cm^3
• 极化性: 39.669525 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