N-{1-[(3-methylphenyl)methyl]cyclopropyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 822866
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NC1(CC1)Cc1cc(ccc1)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NC1(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H27N3O/c1-14(2)18-21-10-11-23(18)16(4)19(24)22-20(8-9-20)13-17-7-5-6-15(3)12-17/h5-7,10-12,14,16H,8-9,13H2,1-4H3,(H,22,24)
• InChIKey: LILREQZQMIQCPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-methylphenyl)methyl]cyclopropyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-{1-[(3-methylphenyl)methyl]cyclopropyl}propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[1-(3-methylbenzyl)cyclopropyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.367113
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8737087
• LogD (pH = 7.4): 3.691784
• Log P: 3.8244088
• 摩尔折射率: 96.3586 cm^3
• 极化性: 37.320557 Å^3
• 极化表面积: 46.92 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: 3.35
• LOG S: -4.43
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6