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

• ChemBase编号: 842179
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCC1(Cn2c(ncc2)C)CC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H27N5O/c1-13(2)16-20-8-10-23(16)14(3)17(24)21-11-18(5-6-18)12-22-9-7-19-15(22)4/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,21,24)
• InChIKey: KQPVQAAYMHPVQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.354909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45663372
• LogD (pH = 7.4): 1.1304368
• Log P: 1.5064204
• 摩尔折射率: 93.0527 cm^3
• 极化性: 35.975098 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.16
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7