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

• ChemBase编号: 756963
• 分子式: C20H21ClN4OS
• 平均质量: 400.92494
• 单一同位素质量: 400.11245999
• SMILES: n1(c(nnc1CNC(=O)CC)SCc1c(Cl)cccc1)c1c(C)cccc1
• Canonical SMILES: CCC(=O)NCc1nnc(n1c1ccccc1C)SCc1ccccc1Cl
• InChI: InChI=1S/C20H21ClN4OS/c1-3-19(26)22-12-18-23-24-20(25(18)17-11-7-4-8-14(17)2)27-13-15-9-5-6-10-16(15)21/h4-11H,3,12-13H2,1-2H3,(H,22,26)
• InChIKey: KQWBLBZJKJNRHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.816211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5448904
• LogD (pH = 7.4): 4.544903
• Log P: 4.544904
• 摩尔折射率: 122.8337 cm^3
• 极化性: 43.23963 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -6.12
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6