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

• ChemBase编号: 604554
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: n1(c(nnc1CNC(=O)c1oc(cc1)COC)SCc1ncccc1)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C17H19N5O3S/c1-22-15(9-19-16(23)14-7-6-13(25-14)10-24-2)20-21-17(22)26-11-12-5-3-4-8-18-12/h3-8H,9-11H2,1-2H3,(H,19,23)
• InChIKey: DCMJPNOMNTUQRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)furan-2-carboxamide
• 别名: 5-(methoxymethyl)-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: 13.701778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4115716
• LogD (pH = 7.4): 0.43507758
• Log P: 0.43538645
• 摩尔折射率: 100.1892 cm^3
• 极化性: 37.209007 Å^3
• 极化表面积: 95.07 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: 7
• 质子供体: 1
• Log P: -0.97
• LOG S: -5.01
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7