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

• ChemBase编号: 488259
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(c2c([nH]n1)CCOC2)C(=O)NC(C1=CCCCC1)C
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1n[nH]c2c1COCC2
• InChI: InChI=1S/C15H21N3O2/c1-10(11-5-3-2-4-6-11)16-15(19)14-12-9-20-8-7-13(12)17-18-14/h5,10H,2-4,6-9H2,1H3,(H,16,19)(H,17,18)
• InChIKey: JBWNEFIBDSXHIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.644269
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5474881
• LogD (pH = 7.4): 1.5243313
• Log P: 1.547794
• 摩尔折射率: 79.1499 cm^3
• 极化性: 29.159103 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 1.09
• LOG S: -2.14
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3