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

• ChemBase编号: 843036
• 分子式: C22H22ClN5S2
• 平均质量: 456.02658
• 单一同位素质量: 455.10051541
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1c(ccs1)C)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(nnc1SCc1ccncc1)CN(Cc1sccc1C)C
• InChI: InChI=1S/C22H22ClN5S2/c1-16-8-11-29-20(16)13-27(2)14-21-25-26-22(30-15-17-6-9-24-10-7-17)28(21)19-5-3-4-18(23)12-19/h3-12H,13-15H2,1-2H3
• InChIKey: GLTJYMUZPXKPQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: ({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl[(3-methyl-2-thienyl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9180057
• LogD (pH = 7.4): 5.179022
• Log P: 5.2608323
• 摩尔折射率: 138.1779 cm^3
• 极化性: 49.053207 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -5.68
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8