N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 616804
• 分子式: C22H25N5O4S
• 平均质量: 455.53
• 单一同位素质量: 455.16272531
• SMILES: n1(c(nnc1CNC(=O)c1cc2c(OCO2)cc1)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCCN(C)C
• InChI: InChI=1S/C22H25N5O4S/c1-26(2)9-10-32-22-25-24-20(27(22)16-5-4-6-17(12-16)29-3)13-23-21(28)15-7-8-18-19(11-15)31-14-30-18/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,23,28)
• InChIKey: JFVVAMUFSDQTCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[5-{[2-(dimethylamino)ethyl]thio}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.417732
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.61114264
• LogD (pH = 7.4): 1.1533227
• Log P: 2.184903
• 摩尔折射率: 134.8219 cm^3
• 极化性: 47.762066 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.59
• LOG S: -4.1
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 7