N-[3-({[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase编号: 765200
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(C(C2CC2)NC(=O)Nc2cc(NC(=O)C3CCCC3)ccc2)n(ccn1)C
• Canonical SMILES: O=C(NC(c1nccn1C)C1CC1)Nc1cccc(c1)NC(=O)C1CCCC1
• InChI: InChI=1S/C21H27N5O2/c1-26-12-11-22-19(26)18(14-9-10-14)25-21(28)24-17-8-4-7-16(13-17)23-20(27)15-5-2-3-6-15/h4,7-8,11-15,18H,2-3,5-6,9-10H2,1H3,(H,23,27)(H2,24,25,28)
• InChIKey: FKCGKASRAOEAEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[3-({[cyclopropyl(1-methylimidazol-2-yl)methyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• 别名: N-{3-[({[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.110159
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.397094
• LogD (pH = 7.4): 2.8882754
• Log P: 2.9031098
• 摩尔折射率: 109.437 cm^3
• 极化性: 40.83238 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: 2.53
• LOG S: -4.14
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6