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

• ChemBase编号: 362175
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(C(N2CCOCC2)CNC(=O)CCc2n[nH]c(c2C)C)oc(cc1)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCC(c1ccc(o1)C)N1CCOCC1
• InChI: InChI=1S/C19H28N4O3/c1-13-4-6-18(26-13)17(23-8-10-25-11-9-23)12-20-19(24)7-5-16-14(2)15(3)21-22-16/h4,6,17H,5,7-12H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: GPGXTYVBRSZWBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.176062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7498419
• LogD (pH = 7.4): 1.1974704
• Log P: 1.2075711
• 摩尔折射率: 101.057 cm^3
• 极化性: 38.177364 Å^3
• 极化表面积: 83.39 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: 2
• Log P: 0.81
• LOG S: -2.52
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 7