2-chloro-4-[({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}carbamoyl)amino]-N,N-dimethylbenzamide

• ChemBase编号: 328581
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: c1(C(=O)N(C)C)c(cc(NC(=O)NCC2(CC2)Cn2cncc2)cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C(=O)N(C)C)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C18H22ClN5O2/c1-23(2)16(25)14-4-3-13(9-15(14)19)22-17(26)21-10-18(5-6-18)11-24-8-7-20-12-24/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H2,21,22,26)
• InChIKey: ROQWNGNWTZJAID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-[({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}carbamoyl)amino]-N,N-dimethylbenzamide
• IUPAC传统名: 2-chloro-4-[({[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}carbamoyl)amino]-N,N-dimethylbenzamide
• 别名: 2-chloro-4-{[({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}amino)carbonyl]amino}-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 12.767418
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.94561917
• LogD (pH = 7.4): 1.4098673
• Log P: 1.4779598
• 摩尔折射率: 101.934 cm^3
• 极化性: 37.844173 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.57
• LOG S: -3.28
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6