[(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl](methyl)(2-methylpropyl)amine

• ChemBase编号: 383294
• 分子式: C22H27ClN4OS
• 平均质量: 430.99398
• 单一同位素质量: 430.15941018
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)CN(CC(C)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1CN(CC(C)C)C)SCc1cccc(c1)Cl
• InChI: InChI=1S/C22H27ClN4OS/c1-16(2)13-26(3)14-21-24-25-22(29-15-17-7-5-8-18(23)11-17)27(21)19-9-6-10-20(12-19)28-4/h5-12,16H,13-15H2,1-4H3
• InChIKey: YVASRXBSYWMDML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl](methyl)(2-methylpropyl)amine
• IUPAC传统名: [(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl)methyl](methyl)(2-methylpropyl)amine
• 别名: N-{[5-[(3-chlorobenzyl)thio]-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-N,2-dimethyl-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4290085
• LogD (pH = 7.4): 5.0638084
• Log P: 5.4143605
• 摩尔折射率: 133.9985 cm^3
• 极化性: 47.996273 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.77
• LOG S: -5.25
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7