1-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 323005
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCC1(CCCCCC1)N1CCOCC1)C
• InChI: InChI=1S/C20H34N4O2/c1-3-8-17-15-18(23(2)22-17)19(25)21-16-20(9-6-4-5-7-10-20)24-11-13-26-14-12-24/h15H,3-14,16H2,1-2H3,(H,21,25)
• InChIKey: HDOFQFCKLAHHLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.419349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7603014
• LogD (pH = 7.4): 2.3466778
• Log P: 2.63965
• 摩尔折射率: 115.2318 cm^3
• 极化性: 40.045406 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.51
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6