1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 671867
• 分子式: C25H29FN6O2
• 平均质量: 464.5351632
• 单一同位素质量: 464.23360242
• SMILES: n1(c(c(cn1)C(=O)NCC1(N2CCOCC2)CCCC1)C)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1ccccc1F)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C25H29FN6O2/c1-18-20(23(33)28-17-25(9-4-5-10-25)31-12-14-34-15-13-31)16-29-32(18)24-27-11-8-22(30-24)19-6-2-3-7-21(19)26/h2-3,6-8,11,16H,4-5,9-10,12-15,17H2,1H3,(H,28,33)
• InChIKey: NUHNQSNILAGZDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}pyrazole-4-carboxamide
• 别名: 1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-methyl-N-{[1-(4-morpholinyl)cyclopentyl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.565595
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9127142
• LogD (pH = 7.4): 3.2191427
• Log P: 3.34261
• 摩尔折射率: 128.5318 cm^3
• 极化性: 49.351112 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.06
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6