1-(3-chloro-2-fluorophenyl)-5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 855646
• 分子式: C16H15ClFN5
• 平均质量: 331.7752032
• 单一同位素质量: 331.10000141
• SMILES: n1(c(C2(CC2)Cn2cncc2)nc(n1)C)c1c(c(Cl)ccc1)F
• Canonical SMILES: Cc1nn(c(n1)C1(CC1)Cn1cncc1)c1cccc(c1F)Cl
• InChI: InChI=1S/C16H15ClFN5/c1-11-20-15(16(5-6-16)9-22-8-7-19-10-22)23(21-11)13-4-2-3-12(17)14(13)18/h2-4,7-8,10H,5-6,9H2,1H3
• InChIKey: VSXMQSIUHVQXGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-2-fluorophenyl)-5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 1-(3-chloro-2-fluorophenyl)-5-[1-(imidazol-1-ylmethyl)cyclopropyl]-3-methyl-1,2,4-triazole
• 别名: 1-(3-chloro-2-fluorophenyl)-5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6873622
• LogD (pH = 7.4): 3.261868
• Log P: 3.3368368
• 摩尔折射率: 87.0032 cm^3
• 极化性: 32.773415 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.17
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4