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

• ChemBase编号: 862551
• 分子式: C22H25N5OS
• 平均质量: 407.5318
• 单一同位素质量: 407.17798145
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1[nH]c2c(c1)cccc2)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H25N5OS/c1-26(15-18-14-17-8-6-7-11-20(17)23-18)16-21-24-25-22(27(21)2)29-13-12-28-19-9-4-3-5-10-19/h3-11,14,23H,12-13,15-16H2,1-2H3
• InChIKey: ZDUWZMBKDHASCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.660671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.899168
• LogD (pH = 7.4): 3.5527587
• Log P: 3.572631
• 摩尔折射率: 120.5596 cm^3
• 极化性: 46.919888 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -5.21
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 9