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

• ChemBase编号: 724075
• 分子式: C24H20FN5O3S
• 平均质量: 477.5107032
• 单一同位素质量: 477.12708875
• SMILES: n1(c(nnc1CNC(=O)Cc1cc2c(OCO2)cc1)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCc1nnc(n1c1ccc(cc1)F)SCc1ccncc1
• InChI: InChI=1S/C24H20FN5O3S/c25-18-2-4-19(5-3-18)30-22(28-29-24(30)34-14-16-7-9-26-10-8-16)13-27-23(31)12-17-1-6-20-21(11-17)33-15-32-20/h1-11H,12-15H2,(H,27,31)
• InChIKey: MPCCCXVPGXBTBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-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: 12.228293
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9976106
• LogD (pH = 7.4): 3.1078403
• Log P: 3.1095052
• 摩尔折射率: 136.9091 cm^3
• 极化性: 48.609764 Å^3
• 极化表面积: 91.16 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: 7
• 质子供体: 1
• Log P: 1.09
• LOG S: -6.07
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 8