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

• ChemBase编号: 834109
• 分子式: C25H27N5S
• 平均质量: 429.58038
• 单一同位素质量: 429.19871689
• SMILES: n1(c(nnc1SCc1ccncc1)CN(CC(c1ccccc1)c1ccccc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccncc1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H27N5S/c1-29(17-23(21-9-5-3-6-10-21)22-11-7-4-8-12-22)18-24-27-28-25(30(24)2)31-19-20-13-15-26-16-14-20/h3-16,23H,17-19H2,1-2H3
• InChIKey: PITMZBKYQBXLLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,2-diphenylethyl)(methyl)({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: (2,2-diphenylethyl)(methyl)({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: (2,2-diphenylethyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.338861
• LogD (pH = 7.4): 4.049807
• Log P: 4.3599644
• 摩尔折射率: 130.6667 cm^3
• 极化性: 49.663235 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 2.75
• LOG S: -5.42
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 9