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

• ChemBase编号: 646824
• 分子式: C18H23FN4OS
• 平均质量: 362.4648232
• 单一同位素质量: 362.1576606
• SMILES: n1(c(nnc1CNC(=O)CC1CCCC1)SCc1ccc(F)cc1)C
• Canonical SMILES: O=C(CC1CCCC1)NCc1nnc(n1C)SCc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4OS/c1-23-16(11-20-17(24)10-13-4-2-3-5-13)21-22-18(23)25-12-14-6-8-15(19)9-7-14/h6-9,13H,2-5,10-12H2,1H3,(H,20,24)
• InChIKey: JVHUUOZNLYBAKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.224618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0691516
• LogD (pH = 7.4): 3.06918
• Log P: 3.069181
• 摩尔折射率: 99.6566 cm^3
• 极化性: 37.421673 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -5.98
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7