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

• ChemBase编号: 565844
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C19H27N5O2/c1-3-7-24-15(2)17(13-22-24)19(25)21-14-18(16-5-4-6-20-12-16)23-8-10-26-11-9-23/h4-6,12-13,18H,3,7-11,14H2,1-2H3,(H,21,25)
• InChIKey: BBCSYQOZXVTYGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.744818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6681303
• LogD (pH = 7.4): 0.9167269
• Log P: 0.92102575
• 摩尔折射率: 112.5783 cm^3
• 极化性: 38.422283 Å^3
• 极化表面积: 72.28 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: -0.11
• LOG S: -1.72
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7