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

• ChemBase编号: 750880
• 分子式: C23H29N5O2S
• 平均质量: 439.57366
• 单一同位素质量: 439.20419619
• SMILES: n1(c(nnc1CNC(=O)CCc1c(OC)cccc1)SCc1ccncc1)CC(C)C
• Canonical SMILES: COc1ccccc1CCC(=O)NCc1nnc(n1CC(C)C)SCc1ccncc1
• InChI: InChI=1S/C23H29N5O2S/c1-17(2)15-28-21(26-27-23(28)31-16-18-10-12-24-13-11-18)14-25-22(29)9-8-19-6-4-5-7-20(19)30-3/h4-7,10-13,17H,8-9,14-16H2,1-3H3,(H,25,29)
• InChIKey: DKANFEXILBFART-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.220964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.104904
• LogD (pH = 7.4): 3.215152
• Log P: 3.216812
• 摩尔折射率: 125.6373 cm^3
• 极化性: 47.840004 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -5.8
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 9