1-[4-(furan-2-yl)pyrimidin-2-yl]-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-5-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 823445
• 分子式: C27H36N6O3
• 平均质量: 492.61314
• 单一同位素质量: 492.28488904
• SMILES: n1(c(c(cn1)C(=O)NCC1(N2CCOCC2)CCCCCC1)C(C)C)c1nc(c2occc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C(C)C)c1nccc(n1)c1ccco1)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C27H36N6O3/c1-20(2)24-21(18-30-33(24)26-28-12-9-22(31-26)23-8-7-15-36-23)25(34)29-19-27(10-5-3-4-6-11-27)32-13-16-35-17-14-32/h7-9,12,15,18,20H,3-6,10-11,13-14,16-17,19H2,1-2H3,(H,29,34)
• InChIKey: QZFWLOBPZJORHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.484146
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1917439
• LogD (pH = 7.4): 3.7608757
• Log P: 4.036787
• 摩尔折射率: 138.9039 cm^3
• 极化性: 53.93015 Å^3
• 极化表面积: 98.31 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: 8
• 质子供体: 1
• Log P: 4.51
• LOG S: -5.01
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6