1-(diphenylmethyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 424342
• 分子式: C26H23N5O2
• 平均质量: 437.49312
• 单一同位素质量: 437.185175
• SMILES: n1(nnc(c1)C(=O)NCc1[nH]c2c(c1)cc(cc2)OC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H23N5O2/c1-33-22-12-13-23-20(15-22)14-21(28-23)16-27-26(32)24-17-31(30-29-24)25(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,17,25,28H,16H2,1H3,(H,27,32)
• InChIKey: LSJLVUCOIYCFQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(diphenylmethyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(diphenylmethyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.758468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.5746746
• LogD (pH = 7.4): 4.574658
• Log P: 4.574675
• 摩尔折射率: 137.8567 cm^3
• 极化性: 49.207306 Å^3
• 极化表面积: 84.83 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: 5
• 质子供体: 2
• Log P: 3.81
• LOG S: -6.86
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6