N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)naphthalene-1-carboxamide

• ChemBase编号: 822193
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1(c(nnc1CCNC(=O)c1c2c(ccc1)cccc2)SCCOC)C
• Canonical SMILES: COCCSc1nnc(n1C)CCNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C19H22N4O2S/c1-23-17(21-22-19(23)26-13-12-25-2)10-11-20-18(24)16-9-5-7-14-6-3-4-8-15(14)16/h3-9H,10-13H2,1-2H3,(H,20,24)
• InChIKey: CPNVCOHALHCNLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)naphthalene-1-carboxamide
• IUPAC传统名: N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}ethyl)naphthalene-1-carboxamide
• 别名: N-(2-{5-[(2-methoxyethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.401209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2221959
• LogD (pH = 7.4): 2.2222512
• Log P: 2.222252
• 摩尔折射率: 106.6689 cm^3
• 极化性: 40.9255 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 0.65
• LOG S: -5.53
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7