4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}butanamide

• ChemBase编号: 531732
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1n(c(cc1C)C)CCCC(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)CCCn1nc(cc1C)C
• InChI: InChI=1S/C20H25N5O/c1-16-14-17(2)24(22-16)12-4-6-20(26)23(3)15-18-7-9-19(10-8-18)25-13-5-11-21-25/h5,7-11,13-14H,4,6,12,15H2,1-3H3
• InChIKey: HXEOLVRUMZTTKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}butanamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}butanamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.183277
• LogD (pH = 7.4): 2.1863563
• Log P: 2.1863956
• 摩尔折射率: 114.8315 cm^3
• 极化性: 39.586662 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.74
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7