1-{1-[(4-fluorophenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl}cyclopropane-1-carboxamide

• ChemBase编号: 768564
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: C1(c2n(nc(n2)CCc2ccccc2)Cc2ccc(F)cc2)(CC1)C(=O)N
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(nc1C1(CC1)C(=O)N)CCc1ccccc1
• InChI: InChI=1S/C21H21FN4O/c22-17-9-6-16(7-10-17)14-26-20(21(12-13-21)19(23)27)24-18(25-26)11-8-15-4-2-1-3-5-15/h1-7,9-10H,8,11-14H2,(H2,23,27)
• InChIKey: RNFQWWVGWCRITM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-fluorophenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{2-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl}cyclopropane-1-carboxamide
• 别名: 1-[1-(4-fluorobenzyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.09331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.188986
• LogD (pH = 7.4): 4.1890144
• Log P: 4.1890144
• 摩尔折射率: 112.7921 cm^3
• 极化性: 38.233746 Å^3
• 极化表面积: 73.8 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: 2.25
• LOG S: -3.78
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 7