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

• ChemBase编号: 509587
• 分子式: C27H34N6O2
• 平均质量: 474.59786
• 单一同位素质量: 474.27432436
• SMILES: n1(c(c(cn1)C(=O)NCC1(N2CCCCC2)CCCCC1)C1CC1)c1nc(c2occc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccco1)NCC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C27H34N6O2/c34-25(29-19-27(12-3-1-4-13-27)32-15-5-2-6-16-32)21-18-30-33(24(21)20-9-10-20)26-28-14-11-22(31-26)23-8-7-17-35-23/h7-8,11,14,17-18,20H,1-6,9-10,12-13,15-16,19H2,(H,29,34)
• InChIKey: IECVDSIFJXOGGX-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-(piperidin-1-yl)cyclohexyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(furan-2-yl)pyrimidin-2-yl]-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2-furyl)-2-pyrimidinyl]-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4664135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86876196
• LogD (pH = 7.4): 2.2909462
• Log P: 4.197359
• 摩尔折射率: 135.5682 cm^3
• 极化性: 52.507065 Å^3
• 极化表面积: 89.08 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: 7
• 质子供体: 1
• Log P: 4.68
• LOG S: -6.67
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7