N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 466395
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C16H19N5O2S/c1-10-3-4-15(23-10)12-7-13(21-20-12)16(22)17-5-6-24-8-14-11(2)18-9-19-14/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)
• InChIKey: KASJHDULUIQGEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.698715
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.024357583
• LogD (pH = 7.4): 0.6843949
• Log P: 0.75468904
• 摩尔折射率: 95.2683 cm^3
• 极化性: 36.33808 Å^3
• 极化表面积: 99.6 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: 4
• 质子供体: 3
• Log P: 0.82
• LOG S: -2.42
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 7