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

• ChemBase编号: 608113
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1(c(nnc1CNC(=O)c1occc1)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2ccco2)nnc1SCc1ccncc1)C
• InChI: InChI=1S/C18H21N5O2S/c1-13(2)11-23-16(10-20-17(24)15-4-3-9-25-15)21-22-18(23)26-12-14-5-7-19-8-6-14/h3-9,13H,10-12H2,1-2H3,(H,20,24)
• InChIKey: HORKYFHKRXASSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.852113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8980877
• LogD (pH = 7.4): 2.0083363
• Log P: 2.0099957
• 摩尔折射率: 102.9126 cm^3
• 极化性: 38.32218 Å^3
• 极化表面积: 85.84 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: 0.7
• LOG S: -4.95
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7