N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide

• ChemBase编号: 692265
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(c2c([nH]n1)CCOC2)C(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1n[nH]c2c1COCC2)C
• InChI: InChI=1S/C16H19N3O2S/c1-19(9-11-4-3-5-12(8-11)22-2)16(20)15-13-10-21-7-6-14(13)17-18-15/h3-5,8H,6-7,9-10H2,1-2H3,(H,17,18)
• InChIKey: VGSKWOUZCJMPRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• 别名: N-methyl-N-[3-(methylthio)benzyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.5505295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9208881
• LogD (pH = 7.4): 1.9179428
• Log P: 1.9209278
• 摩尔折射率: 90.4813 cm^3
• 极化性: 33.548004 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.89
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4