2-[({3-cyclopropyl-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)sulfanyl]pyrimidine

• ChemBase编号: 683472
• 分子式: C17H16FN5S
• 平均质量: 341.4058432
• 单一同位素质量: 341.11104476
• SMILES: n1c(nn(c1CSc1ncccn1)Cc1ccc(F)cc1)C1CC1
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(nc1CSc1ncccn1)C1CC1
• InChI: InChI=1S/C17H16FN5S/c18-14-6-2-12(3-7-14)10-23-15(21-16(22-23)13-4-5-13)11-24-17-19-8-1-9-20-17/h1-3,6-9,13H,4-5,10-11H2
• InChIKey: LEORQZAAHWOOQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({3-cyclopropyl-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)sulfanyl]pyrimidine
• IUPAC传统名: 2-[({5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl}methyl)sulfanyl]pyrimidine
• 别名: 2-({[3-cyclopropyl-1-(4-fluorobenzyl)-1H-1,2,4-triazol-5-yl]methyl}thio)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6321235
• LogD (pH = 7.4): 3.6322193
• Log P: 3.6322205
• 摩尔折射率: 104.4445 cm^3
• 极化性: 34.724377 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.77
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 6