2-{4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]morpholin-3-yl}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 778608
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(C(=O)N2C(CC(=O)N3CCCC3)COCC2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: O=C(N1CCCC1)CC1COCCN1C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C19H24N4O4/c1-13-4-5-17(27-13)15-11-16(21-20-15)19(25)23-8-9-26-12-14(23)10-18(24)22-6-2-3-7-22/h4-5,11,14H,2-3,6-10,12H2,1H3,(H,20,21)
• InChIKey: RKHOZQVQFKFMLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]morpholin-3-yl}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]morpholin-3-yl}-1-(pyrrolidin-1-yl)ethanone
• 别名: 4-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]morpholine

理论计算性质

JChem

• Acid pKa: 8.658375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39048108
• LogD (pH = 7.4): 0.36804357
• Log P: 0.39077666
• 摩尔折射率: 99.4848 cm^3
• 极化性: 38.463715 Å^3
• 极化表面积: 91.67 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: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.89
• 极化表面积: 91.67 Å^2
• 可自由旋转的化学键: 4