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

• ChemBase编号: 748891
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)OC)SCc1ncccc1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)NCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C18H19N5O2S/c1-23-16(11-20-17(24)13-6-8-15(25-2)9-7-13)21-22-18(23)26-12-14-5-3-4-10-19-14/h3-10H,11-12H2,1-2H3,(H,20,24)
• InChIKey: MCJAQBRUCJNDHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.890553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3978757
• LogD (pH = 7.4): 1.421382
• Log P: 1.4216907
• 摩尔折射率: 102.8169 cm^3
• 极化性: 38.43111 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.27
• LOG S: -5.23
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6