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

• ChemBase编号: 565418
• 分子式: C25H27N5S
• 平均质量: 429.58038
• 单一同位素质量: 429.19871689
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1ccc(c2c(C)cccc2)cc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccncc1)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C25H27N5S/c1-19-6-4-5-7-23(19)22-10-8-20(9-11-22)16-29(2)17-24-27-28-25(30(24)3)31-18-21-12-14-26-15-13-21/h4-15H,16-18H2,1-3H3
• InChIKey: GDGJIVSNTWYUPK-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){[4-(2-methylphenyl)phenyl]methyl}amine
• IUPAC传统名: methyl({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl){[4-(2-methylphenyl)phenyl]methyl}amine
• 别名: N-methyl-1-(2'-methyl-4-biphenylyl)-N-({4-methyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7587352
• LogD (pH = 7.4): 4.6983695
• Log P: 4.7331734
• 摩尔折射率: 131.5225 cm^3
• 极化性: 51.05375 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: 2.68
• LOG S: -5.66
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8