1-(4-fluorophenyl)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 595744
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: C1(C(=O)N(Cc2n(ccn2)C)CCO)(CC1)c1ccc(cc1)F
• Canonical SMILES: OCCN(C(=O)C1(CC1)c1ccc(cc1)F)Cc1nccn1C
• InChI: InChI=1S/C17H20FN3O2/c1-20-9-8-19-15(20)12-21(10-11-22)16(23)17(6-7-17)13-2-4-14(18)5-3-13/h2-5,8-9,22H,6-7,10-12H2,1H3
• InChIKey: MMYRUGDDCQTILL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.573357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.693427
• LogD (pH = 7.4): 1.2244549
• Log P: 1.2421238
• 摩尔折射率: 84.5543 cm^3
• 极化性: 32.178753 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.12
• LOG S: -2.47
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6