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

• ChemBase编号: 610600
• 分子式: C23H22ClN5S
• 平均质量: 435.97228
• 单一同位素质量: 435.12844441
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1ccccc1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(nnc1SCc1ccncc1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C23H22ClN5S/c1-28(15-18-6-3-2-4-7-18)16-22-26-27-23(30-17-19-10-12-25-13-11-19)29(22)21-9-5-8-20(24)14-21/h2-14H,15-17H2,1H3
• InChIKey: XXQGSPHLIWXHBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6437347
• LogD (pH = 7.4): 4.7763987
• Log P: 4.8345294
• 摩尔折射率: 136.2468 cm^3
• 极化性: 48.65666 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -5.66
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8