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

• ChemBase编号: 321027
• 分子式: C21H27N5S
• 平均质量: 381.53758
• 单一同位素质量: 381.19871689
• SMILES: n1(c(nnc1SCc1ccncc1)CN(CCC(c1ccccc1)C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccncc1)CCC(c1ccccc1)C
• InChI: InChI=1S/C21H27N5S/c1-17(19-7-5-4-6-8-19)11-14-25(2)15-20-23-24-21(26(20)3)27-16-18-9-12-22-13-10-18/h4-10,12-13,17H,11,14-16H2,1-3H3
• InChIKey: STJIVYDDXFBAAW-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)(3-phenylbutyl)amine
• IUPAC传统名: methyl({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)(3-phenylbutyl)amine
• 别名: N-methyl-N-({4-methyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-phenyl-1-butanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8008047
• LogD (pH = 7.4): 3.387313
• Log P: 3.5927753
• 摩尔折射率: 115.2497 cm^3
• 极化性: 43.735836 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: 2.09
• LOG S: -4.68
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 9