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

• ChemBase编号: 385575
• 分子式: C19H25ClN4OS
• 平均质量: 392.946
• 单一同位素质量: 392.14376012
• SMILES: n1(c(nnc1CCNC(=O)CC1CCCC1)SCc1cc(Cl)ccc1)C
• Canonical SMILES: O=C(CC1CCCC1)NCCc1nnc(n1C)SCc1cccc(c1)Cl
• InChI: InChI=1S/C19H25ClN4OS/c1-24-17(9-10-21-18(25)12-14-5-2-3-6-14)22-23-19(24)26-13-15-7-4-8-16(20)11-15/h4,7-8,11,14H,2-3,5-6,9-10,12-13H2,1H3,(H,21,25)
• InChIKey: ZMPHGNFZMSGNFP-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]-2-cyclopentylacetamide
• IUPAC传统名: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]-2-cyclopentylacetamide
• 别名: N-(2-{5-[(3-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-2-cyclopentylacetamide

理论计算性质

JChem

• Acid pKa: 15.371919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7674818
• LogD (pH = 7.4): 3.7675357
• Log P: 3.7675364
• 摩尔折射率: 108.9444 cm^3
• 极化性: 41.457035 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -6.92
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8