1-methyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 474666
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCC(c1ccc(o1)C)N1CCOCC1)C
• InChI: InChI=1S/C19H28N4O3/c1-4-5-15-12-16(22(3)21-15)19(24)20-13-17(18-7-6-14(2)26-18)23-8-10-25-11-9-23/h6-7,12,17H,4-5,8-11,13H2,1-3H3,(H,20,24)
• InChIKey: AQWNIDLHMMQBEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-5-propylpyrazole-3-carboxamide
• 别名: 1-methyl-N-[2-(5-methyl-2-furyl)-2-(4-morpholinyl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.417476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1903554
• LogD (pH = 7.4): 1.5100242
• Log P: 1.5160903
• 摩尔折射率: 111.5504 cm^3
• 极化性: 37.969425 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: 0.39
• LOG S: -2.16
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7