3-(1-methyl-1H-pyrrol-2-yl)-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 596980
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C20H29N5O2/c1-24-9-5-6-18(24)16-14-17(23-22-16)19(26)21-15-20(7-3-2-4-8-20)25-10-12-27-13-11-25/h5-6,9,14H,2-4,7-8,10-13,15H2,1H3,(H,21,26)(H,22,23)
• InChIKey: UUPBBHRIQDDALV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.378514
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40353844
• LogD (pH = 7.4): 1.8555032
• Log P: 2.0515676
• 摩尔折射率: 105.8926 cm^3
• 极化性: 41.405388 Å^3
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.53
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 5