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

• ChemBase编号: 822400
• 分子式: C24H25ClN4OS2
• 平均质量: 485.0645
• 单一同位素质量: 484.11583112
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)CN(Cc1c(ccs1)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1SCc1cccc(c1)Cl)CN(Cc1sccc1C)C
• InChI: InChI=1S/C24H25ClN4OS2/c1-17-10-11-31-22(17)14-28(2)15-23-26-27-24(32-16-18-6-4-7-19(25)12-18)29(23)20-8-5-9-21(13-20)30-3/h4-13H,14-16H2,1-3H3
• InChIKey: GJIDPILTOKNCHB-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)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: [(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl)methyl](methyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: 1-[5-[(3-chlorobenzyl)thio]-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]-N-methyl-N-[(3-methyl-2-thienyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.0899334
• LogD (pH = 7.4): 6.24069
• Log P: 6.3208337
• 摩尔折射率: 146.798 cm^3
• 极化性: 52.468594 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: 4.78
• LOG S: -6.44
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8