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

• ChemBase编号: 575663
• 分子式: C24H30N4OS
• 平均质量: 422.5862
• 单一同位素质量: 422.2140326
• SMILES: n1(c(nnc1SC)CN(Cc1cc(c2c(C)cccc2)ccc1)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1cccc(c1)c1ccccc1C)C
• InChI: InChI=1S/C24H30N4OS/c1-18-8-4-5-12-22(18)20-10-6-9-19(14-20)15-27(2)17-23-25-26-24(30-3)28(23)16-21-11-7-13-29-21/h4-6,8-10,12,14,21H,7,11,13,15-17H2,1-3H3
• InChIKey: IBSNBQIFSCGNTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(2-methylphenyl)phenyl]methyl}){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: methyl({[3-(2-methylphenyl)phenyl]methyl}){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• 别名: N-methyl-1-(2'-methyl-3-biphenylyl)-N-{[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-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): 3.7203212
• LogD (pH = 7.4): 4.698675
• Log P: 4.7487392
• 摩尔折射率: 127.2723 cm^3
• 极化性: 49.65573 Å^3
• 极化表面积: 43.18 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: 2.86
• LOG S: -5.2
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7