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

• ChemBase编号: 689332
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(c2c([nH]n1)CCOC2)C(=O)NC(c1cc2c([nH]cc2)cc1)C
• Canonical SMILES: CC(c1ccc2c(c1)cc[nH]2)NC(=O)c1n[nH]c2c1COCC2
• InChI: InChI=1S/C17H18N4O2/c1-10(11-2-3-14-12(8-11)4-6-18-14)19-17(22)16-13-9-23-7-5-15(13)20-21-16/h2-4,6,8,10,18H,5,7,9H2,1H3,(H,19,22)(H,20,21)
• InChIKey: AGNSIFGAYXAVJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.642801
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5840647
• LogD (pH = 7.4): 1.5608317
• Log P: 1.5843716
• 摩尔折射率: 88.331 cm^3
• 极化性: 33.852985 Å^3
• 极化表面积: 82.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.63
• LOG S: -2.0
• 极化表面积: 82.8 Å^2
• 可自由旋转的化学键: 3