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

• ChemBase编号: 711292
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: n1(c(nnc1CNC(=O)c1cc2c(OCO2)cc1)SCCN(C)C)C
• Canonical SMILES: CN(CCSc1nnc(n1C)CNC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C16H21N5O3S/c1-20(2)6-7-25-16-19-18-14(21(16)3)9-17-15(22)11-4-5-12-13(8-11)24-10-23-12/h4-5,8H,6-7,9-10H2,1-3H3,(H,17,22)
• InChIKey: PBTBSHNEUNWIAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.436931
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1332555
• LogD (pH = 7.4): -0.371787
• Log P: 0.68461585
• 摩尔折射率: 98.2618 cm^3
• 极化性: 36.771782 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.93
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6