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

• ChemBase编号: 433224
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(cc1)OC)SCc1ncccc1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C19H21N5O2S/c1-24-17(22-23-19(24)27-13-15-5-3-4-11-20-15)10-12-21-18(25)14-6-8-16(26-2)9-7-14/h3-9,11H,10,12-13H2,1-2H3,(H,21,25)
• InChIKey: UMNIKWMPIGIWIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.072066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6348634
• LogD (pH = 7.4): 1.6583945
• Log P: 1.6587034
• 摩尔折射率: 107.5163 cm^3
• 极化性: 40.26946 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -5.72
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7