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

• ChemBase编号: 779190
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1cc2c(OCO2)cc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccncc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N5O2S/c1-23(10-15-3-4-16-17(9-15)26-13-25-16)11-18-21-22-19(24(18)2)27-12-14-5-7-20-8-6-14/h3-9H,10-13H2,1-2H3
• InChIKey: XJWKSLFVBVUUKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4589618
• LogD (pH = 7.4): 2.1768465
• Log P: 2.1957598
• 摩尔折射率: 107.112 cm^3
• 极化性: 40.739544 Å^3
• 极化表面积: 65.3 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: 0
• Log P: 0.16
• LOG S: -2.46
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 7