3-(1-methyl-1H-pyrazol-4-yl)-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]propanamide

• ChemBase编号: 436409
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(C(N2CCOCC2)CNC(=O)CCc2cn(nc2)C)oc(cc1)C
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCC(c1ccc(o1)C)N1CCOCC1
• InChI: InChI=1S/C18H26N4O3/c1-14-3-5-17(25-14)16(22-7-9-24-10-8-22)12-19-18(23)6-4-15-11-20-21(2)13-15/h3,5,11,13,16H,4,6-10,12H2,1-2H3,(H,19,23)
• InChIKey: PWJUDSVWFVMQKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]propanamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.2271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28675497
• LogD (pH = 7.4): 0.7342496
• Log P: 0.7443485
• 摩尔折射率: 106.5059 cm^3
• 极化性: 36.41508 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.81
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7