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

• ChemBase编号: 461465
• 分子式: C20H25N5S
• 平均质量: 367.511
• 单一同位素质量: 367.18306683
• SMILES: n1(c(nnc1SCc1ccncc1)CN(CC(c1ccccc1)C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccncc1)CC(c1ccccc1)C
• InChI: InChI=1S/C20H25N5S/c1-16(18-7-5-4-6-8-18)13-24(2)14-19-22-23-20(25(19)3)26-15-17-9-11-21-12-10-17/h4-12,16H,13-15H2,1-3H3
• InChIKey: BREMKTRAKGNILY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2268127
• LogD (pH = 7.4): 2.9273407
• Log P: 3.2261605
• 摩尔折射率: 110.5717 cm^3
• 极化性: 41.89056 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 1.71
• LOG S: -4.13
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8