2,6-dimethoxy-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}benzamide

• ChemBase编号: 651923
• 分子式: C22H27N5O3S
• 平均质量: 441.54648
• 单一同位素质量: 441.18346075
• SMILES: n1(c(nnc1CNC(=O)c1c(OC)cccc1OC)SCc1ccncc1)CC(C)C
• Canonical SMILES: COc1cccc(c1C(=O)NCc1nnc(n1CC(C)C)SCc1ccncc1)OC
• InChI: InChI=1S/C22H27N5O3S/c1-15(2)13-27-19(25-26-22(27)31-14-16-8-10-23-11-9-16)12-24-21(28)20-17(29-3)6-5-7-18(20)30-4/h5-11,15H,12-14H2,1-4H3,(H,24,28)
• InChIKey: XKJCVKYILFAYAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}benzamide
• IUPAC传统名: 2,6-dimethoxy-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}benzamide
• 别名: N-({4-isobutyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2,6-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.210818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5224986
• LogD (pH = 7.4): 2.6327467
• Log P: 2.6344066
• 摩尔折射率: 123.4481 cm^3
• 极化性: 46.47858 Å^3
• 极化表面积: 91.16 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: 7
• 质子供体: 1
• Log P: 1.61
• LOG S: -5.75
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 7