N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide

• ChemBase编号: 825076
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(c2c([nH]n1)CCOC2)C(=O)NCC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNC(=O)c1n[nH]c2c1COCC2
• InChI: InChI=1S/C18H24N4O4/c1-12-2-3-16(26-12)15(22-5-8-24-9-6-22)10-19-18(23)17-13-11-25-7-4-14(13)20-21-17/h2-3,15H,4-11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: NSGKALDUKXIRGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• 别名: N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.673607
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.08689533
• LogD (pH = 7.4): 0.16218333
• Log P: 0.18875362
• 摩尔折射率: 97.1301 cm^3
• 极化性: 36.219715 Å^3
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.48
• LOG S: -1.87
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 5