N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 735832
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: N(C(=O)c1cc(n2nccc2)ccc1)(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H19N5O/c1-21-11-9-19-17(21)13-22(15-6-7-15)18(24)14-4-2-5-16(12-14)23-10-3-8-20-23/h2-5,8-12,15H,6-7,13H2,1H3
• InChIKey: OCWMAYFLHZIBED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]-3-(pyrazol-1-yl)benzamide
• 别名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.176975
• LogD (pH = 7.4): 1.7078161
• Log P: 1.7254668
• 摩尔折射率: 92.2938 cm^3
• 极化性: 35.040585 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.49
• LOG S: -1.96
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5