N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide

• ChemBase编号: 542120
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c2c([nH]n1)CCOC2)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1COCC2)C(c1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C19H21N5O2/c1-12(16-10-17(22-21-16)13-6-4-3-5-7-13)24(2)19(25)18-14-11-26-9-8-15(14)20-23-18/h3-7,10,12H,8-9,11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: HFNZPGULXYTTGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• 别名: N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.521152
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8142718
• LogD (pH = 7.4): 1.8111633
• Log P: 1.8143572
• 摩尔折射率: 100.3952 cm^3
• 极化性: 38.24339 Å^3
• 极化表面积: 86.9 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: 4
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.34
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 4