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

• ChemBase编号: 703105
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: n1(c(nnc1CCNC(=O)c1occc1)SCc1ncccc1)C
• Canonical SMILES: Cn1c(CCNC(=O)c2ccco2)nnc1SCc1ccccn1
• InChI: InChI=1S/C16H17N5O2S/c1-21-14(7-9-18-15(22)13-6-4-10-23-13)19-20-16(21)24-11-12-5-2-3-8-17-12/h2-6,8,10H,7,9,11H2,1H3,(H,18,22)
• InChIKey: CIEZQVHHWGMDEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85278153
• LogD (pH = 7.4): 0.87631226
• Log P: 0.87662137
• 摩尔折射率: 93.444 cm^3
• 极化性: 34.65593 Å^3
• 极化表面积: 85.84 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: -0.85
• LOG S: -5.2
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7