N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2,3-dimethyl-1H-indole-7-carboxamide

• ChemBase编号: 573016
• 分子式: C26H29N5O2S
• 平均质量: 475.60576
• 单一同位素质量: 475.20419619
• SMILES: n1(c(nnc1CNC(=O)c1c2[nH]c(c(c2ccc1)C)C)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C26H29N5O2S/c1-17-18(2)28-24-21(17)11-6-12-22(24)25(32)27-14-23-29-30-26(34-16-20-10-7-13-33-20)31(23)15-19-8-4-3-5-9-19/h3-6,8-9,11-12,20,28H,7,10,13-16H2,1-2H3,(H,27,32)
• InChIKey: XWVNVDUKOGBFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2,3-dimethyl-1H-indole-7-carboxamide
• IUPAC传统名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-2,3-dimethyl-1H-indole-7-carboxamide
• 别名: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2,3-dimethyl-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.762484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9975185
• LogD (pH = 7.4): 3.9975443
• Log P: 3.9975448
• 摩尔折射率: 138.6205 cm^3
• 极化性: 52.86207 Å^3
• 极化表面积: 84.83 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: 5
• 质子供体: 2
• Log P: 2.92
• LOG S: -7.58
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 8