N-methyl-3-(2-methyl-1H-imidazol-1-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]butanamide

• ChemBase编号: 640435
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(ncc(c1)CN(C(=O)CC(n1c(ncc1)C)C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1cnn(c1)c1ccccc1)C)CC(n1ccnc1C)C
• InChI: InChI=1S/C19H23N5O/c1-15(23-10-9-20-16(23)2)11-19(25)22(3)13-17-12-21-24(14-17)18-7-5-4-6-8-18/h4-10,12,14-15H,11,13H2,1-3H3
• InChIKey: QVJFUNHZRNPDJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-methyl-1H-imidazol-1-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]butanamide
• IUPAC传统名: N-methyl-3-(2-methylimidazol-1-yl)-N-[(1-phenylpyrazol-4-yl)methyl]butanamide
• 别名: N-methyl-3-(2-methyl-1H-imidazol-1-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7746127
• LogD (pH = 7.4): 1.5498788
• Log P: 1.7837888
• 摩尔折射率: 98.1429 cm^3
• 极化性: 37.83223 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 1.24
• LOG S: -2.72
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6