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

• ChemBase编号: 774885
• 分子式: C15H17FN4OS
• 平均质量: 320.3850832
• 单一同位素质量: 320.1107104
• SMILES: n1(c(nnc1CNC(=O)C1CC1)SCc1ccc(F)cc1)C
• Canonical SMILES: O=C(C1CC1)NCc1nnc(n1C)SCc1ccc(cc1)F
• InChI: InChI=1S/C15H17FN4OS/c1-20-13(8-17-14(21)11-4-5-11)18-19-15(20)22-9-10-2-6-12(16)7-3-10/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,17,21)
• InChIKey: NDNBMEOXIOLPSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.918724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.991413
• LogD (pH = 7.4): 1.9914407
• Log P: 1.9914422
• 摩尔折射率: 85.8795 cm^3
• 极化性: 31.922308 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 0.18
• LOG S: -4.64
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6