N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 706755
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C18H26N4O3/c1-13(2)22-12-15(10-20-22)18(23)19-11-16(17-5-4-14(3)25-17)21-6-8-24-9-7-21/h4-5,10,12-13,16H,6-9,11H2,1-3H3,(H,19,23)
• InChIKey: OFJJUYWTHBUSEQ-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]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-[2-(5-methyl-2-furyl)-2-(4-morpholinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.390995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7744719
• LogD (pH = 7.4): 1.0871181
• Log P: 1.0929974
• 摩尔折射率: 107.0209 cm^3
• 极化性: 36.21091 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.03
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6