N-cyclopropyl-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase编号: 737952
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(Cc2n(ccn2)C)C2CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C21H25N5O/c1-15-12-16(2)26(23-15)13-17-4-6-18(7-5-17)21(27)25(19-8-9-19)14-20-22-10-11-24(20)3/h4-7,10-12,19H,8-9,13-14H2,1-3H3
• InChIKey: NIMRDHIJPHSWHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC传统名: N-cyclopropyl-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]benzamide
• 别名: N-cyclopropyl-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5717103
• LogD (pH = 7.4): 2.105228
• Log P: 2.1229131
• 摩尔折射率: 117.1893 cm^3
• 极化性: 39.649185 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: 1.42
• LOG S: -3.06
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6