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

• ChemBase编号: 782810
• 分子式: C24H25ClN6OS
• 平均质量: 481.0129
• 单一同位素质量: 480.14990813
• SMILES: n1(c(nnc1CNC(=O)c1c(n2nccc2)cccc1)SCc1c(Cl)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2ccccc2n2cccn2)nnc1SCc1ccccc1Cl)C
• InChI: InChI=1S/C24H25ClN6OS/c1-17(2)15-30-22(28-29-24(30)33-16-18-8-3-5-10-20(18)25)14-26-23(32)19-9-4-6-11-21(19)31-13-7-12-27-31/h3-13,17H,14-16H2,1-2H3,(H,26,32)
• InChIKey: OOFJAWBDGWVLCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.940953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.857201
• LogD (pH = 7.4): 4.8572836
• Log P: 4.8572845
• 摩尔折射率: 135.8451 cm^3
• 极化性: 51.270557 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.31
• LOG S: -7.97
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8