2-chloro-5-({[(1-cyclopropyl-1H-imidazol-5-yl)methyl]carbamoyl}amino)-N-(propan-2-yl)benzamide

• ChemBase编号: 388280
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: n1(c(cnc1)CNC(=O)Nc1cc(C(=O)NC(C)C)c(cc1)Cl)C1CC1
• Canonical SMILES: CC(NC(=O)c1cc(ccc1Cl)NC(=O)NCc1cncn1C1CC1)C
• InChI: InChI=1S/C18H22ClN5O2/c1-11(2)22-17(25)15-7-12(3-6-16(15)19)23-18(26)21-9-14-8-20-10-24(14)13-4-5-13/h3,6-8,10-11,13H,4-5,9H2,1-2H3,(H,22,25)(H2,21,23,26)
• InChIKey: KRQRNTPDKCOJCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-({[(1-cyclopropyl-1H-imidazol-5-yl)methyl]carbamoyl}amino)-N-(propan-2-yl)benzamide
• IUPAC传统名: 2-chloro-5-({[(3-cyclopropylimidazol-4-yl)methyl]carbamoyl}amino)-N-isopropylbenzamide
• 别名: 2-chloro-5-[({[(1-cyclopropyl-1H-imidazol-5-yl)methyl]amino}carbonyl)amino]-N-isopropylbenzamide

理论计算性质

JChem

• Acid pKa: 13.010241
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2984773
• LogD (pH = 7.4): 1.7373775
• Log P: 1.7680756
• 摩尔折射率: 101.9945 cm^3
• 极化性: 37.76045 Å^3
• 极化表面积: 88.05 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: 3
• Log P: 1.23
• LOG S: -2.99
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6