N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide

• ChemBase编号: 559600
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C1(CC1)(Cn1cncc1)CNC(=O)C1(Nc2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)NC1(CCCC1)C(=O)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C21H28N4O/c1-17-4-6-18(7-5-17)24-21(8-2-3-9-21)19(26)23-14-20(10-11-20)15-25-13-12-22-16-25/h4-7,12-13,16,24H,2-3,8-11,14-15H2,1H3,(H,23,26)
• InChIKey: KQLGOAKYGSGTOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.559028
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3786864
• LogD (pH = 7.4): 2.843746
• Log P: 2.911847
• 摩尔折射率: 104.3125 cm^3
• 极化性: 39.648876 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.53
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7