N'-(3-chloro-2-methylphenyl)-N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]propanediamide

• ChemBase编号: 536578
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c1(n(ccn1)C)CN(C(=O)CC(=O)Nc1c(c(Cl)ccc1)C)C1CC1
• Canonical SMILES: O=C(Nc1cccc(c1C)Cl)CC(=O)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C18H21ClN4O2/c1-12-14(19)4-3-5-15(12)21-17(24)10-18(25)23(13-6-7-13)11-16-20-8-9-22(16)2/h3-5,8-9,13H,6-7,10-11H2,1-2H3,(H,21,24)
• InChIKey: DVKHJCXEBRFZFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chloro-2-methylphenyl)-N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]propanediamide
• IUPAC传统名: N'-(3-chloro-2-methylphenyl)-N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]propanediamide
• 别名: N'-(3-chloro-2-methylphenyl)-N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.050613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6808951
• LogD (pH = 7.4): 2.2118092
• Log P: 2.2294703
• 摩尔折射率: 97.729 cm^3
• 极化性: 36.731804 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.36
• LOG S: -3.0
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6