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

• ChemBase编号: 478476
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: N(C(=O)c1cc(Cn2nccc2)ccc1)(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H21N5O/c1-22-11-9-20-18(22)14-24(17-6-7-17)19(25)16-5-2-4-15(12-16)13-23-10-3-8-21-23/h2-5,8-12,17H,6-7,13-14H2,1H3
• InChIKey: XJSAXCCRMJTRAT-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-ylmethyl)benzamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2434236
• LogD (pH = 7.4): 1.7743299
• Log P: 1.7919816
• 摩尔折射率: 107.4481 cm^3
• 极化性: 36.126884 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: 0.88
• LOG S: -2.4
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6