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

• ChemBase编号: 722652
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: n1(c(nnc1CNC(=O)c1occc1)SCc1ncccc1)C
• Canonical SMILES: O=C(c1ccco1)NCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C15H15N5O2S/c1-20-13(9-17-14(21)12-6-4-8-22-12)18-19-15(20)23-10-11-5-2-3-7-16-11/h2-8H,9-10H2,1H3,(H,17,21)
• InChIKey: ZEZLGHLPTWQXNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.853228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6157937
• LogD (pH = 7.4): 0.6392998
• Log P: 0.6396086
• 摩尔折射率: 88.7446 cm^3
• 极化性: 32.822544 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.75
• LOG S: -4.5
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6