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

• ChemBase编号: 465352
• 分子式: C22H25ClN4O2S
• 平均质量: 444.9775
• 单一同位素质量: 444.13867474
• SMILES: n1(c(nnc1CCNC(=O)CCc1c(OC)cccc1)SCc1cc(Cl)ccc1)C
• Canonical SMILES: COc1ccccc1CCC(=O)NCCc1nnc(n1C)SCc1cccc(c1)Cl
• InChI: InChI=1S/C22H25ClN4O2S/c1-27-20(25-26-22(27)30-15-16-6-5-8-18(23)14-16)12-13-24-21(28)11-10-17-7-3-4-9-19(17)29-2/h3-9,14H,10-13,15H2,1-2H3,(H,24,28)
• InChIKey: XISSMWCNZRHZRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.239331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.031184
• LogD (pH = 7.4): 4.031238
• Log P: 4.0312386
• 摩尔折射率: 123.5542 cm^3
• 极化性: 46.927803 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -7.18
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9