N-methyl-4-(2-methyl-1H-imidazol-1-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}butanamide

• ChemBase编号: 534460
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(nccc1)c1ccc(CN(C(=O)CCCn2c(ncc2)C)C)cc1
• Canonical SMILES: CN(C(=O)CCCn1ccnc1C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H23N5O/c1-16-20-11-14-23(16)12-3-5-19(25)22(2)15-17-6-8-18(9-7-17)24-13-4-10-21-24/h4,6-11,13-14H,3,5,12,15H2,1-2H3
• InChIKey: RSEIUPQNTBFDMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(2-methyl-1H-imidazol-1-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}butanamide
• IUPAC传统名: N-methyl-4-(2-methylimidazol-1-yl)-N-{[4-(pyrazol-1-yl)phenyl]methyl}butanamide
• 别名: N-methyl-4-(2-methyl-1H-imidazol-1-yl)-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): 0.6429082
• LogD (pH = 7.4): 1.4108074
• Log P: 1.655875
• 摩尔折射率: 98.4791 cm^3
• 极化性: 37.83192 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: 1.11
• LOG S: -2.61
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7