N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide

• ChemBase编号: 493513
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N(C(=O)C1(Nc2ccc(cc2)C)CCCC1)(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: Cc1ccc(cc1)NC1(CCCC1)C(=O)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C21H28N4O/c1-16-5-7-17(8-6-16)23-21(11-3-4-12-21)20(26)25(18-9-10-18)15-19-22-13-14-24(19)2/h5-8,13-14,18,23H,3-4,9-12,15H2,1-2H3
• InChIKey: MEVDXEONALTSPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• 别名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-[(4-methylphenyl)amino]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.112005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4794807
• LogD (pH = 7.4): 3.0114248
• Log P: 3.0290973
• 摩尔折射率: 104.4485 cm^3
• 极化性: 39.56617 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.11
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6