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

• ChemBase编号: 349307
• 分子式: C22H24FN5OS
• 平均质量: 425.5222632
• 单一同位素质量: 425.16855963
• SMILES: n1(c(nnc1CNC(=O)CC1CCCC1)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: O=C(CC1CCCC1)NCc1nnc(n1c1ccc(cc1)F)SCc1ccncc1
• InChI: InChI=1S/C22H24FN5OS/c23-18-5-7-19(8-6-18)28-20(14-25-21(29)13-16-3-1-2-4-16)26-27-22(28)30-15-17-9-11-24-12-10-17/h5-12,16H,1-4,13-15H2,(H,25,29)
• InChIKey: JSNVRPNAWJSPBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.676902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3975723
• LogD (pH = 7.4): 3.5078058
• Log P: 3.509467
• 摩尔折射率: 127.5966 cm^3
• 极化性: 45.007458 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -6.71
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8