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

• ChemBase编号: 742177
• 分子式: C27H34N6O3
• 平均质量: 490.59726
• 单一同位素质量: 490.26923898
• SMILES: n1(c(c(cn1)C(=O)NCC1(N2CCOCC2)CCCCCC1)C1CC1)c1nc(c2occc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccco1)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C27H34N6O3/c34-25(29-19-27(10-3-1-2-4-11-27)32-13-16-35-17-14-32)21-18-30-33(24(21)20-7-8-20)26-28-12-9-22(31-26)23-6-5-15-36-23/h5-6,9,12,15,18,20H,1-4,7-8,10-11,13-14,16-17,19H2,(H,29,34)
• InChIKey: XVPNUDJTISKBLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.466378
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7296609
• LogD (pH = 7.4): 3.2979498
• Log P: 3.5730612
• 摩尔折射率: 137.1017 cm^3
• 极化性: 53.20364 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: 4.02
• LOG S: -5.77
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 7