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

• ChemBase编号: 700091
• 分子式: C24H21N5O3S
• 平均质量: 459.52024
• 单一同位素质量: 459.13651056
• SMILES: n1(c(nnc1CNC(=O)c1cc2c(OCO2)cc1)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C24H21N5O3S/c30-23(19-6-7-20-21(12-19)32-16-31-20)26-13-22-27-28-24(33-15-18-8-10-25-11-9-18)29(22)14-17-4-2-1-3-5-17/h1-12H,13-16H2,(H,26,30)
• InChIKey: VEZALSVDBMWBGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.432348
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9412463
• LogD (pH = 7.4): 3.0514932
• Log P: 3.0531526
• 摩尔折射率: 127.157 cm^3
• 极化性: 47.966583 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: 1.41
• LOG S: -5.07
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 8