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

• ChemBase编号: 831804
• 分子式: C26H32N6O3
• 平均质量: 476.57068
• 单一同位素质量: 476.25358891
• SMILES: n1(c(c(cn1)C(=O)NCC1(N2CCOCC2)CCCCC1)C1CC1)c1nc(c2occc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccco1)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C26H32N6O3/c33-24(28-18-26(9-2-1-3-10-26)31-12-15-34-16-13-31)20-17-29-32(23(20)19-6-7-19)25-27-11-8-21(30-25)22-5-4-14-35-22/h4-5,8,11,14,17,19H,1-3,6-7,9-10,12-13,15-16,18H2,(H,28,33)
• InChIKey: NRKUSVIZUASEGY-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)cyclohexyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(furan-2-yl)pyrimidin-2-yl]-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2-furyl)-2-pyrimidinyl]-N-{[1-(4-morpholinyl)cyclohexyl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 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
• Acid pKa: 13.466377
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5001209
• LogD (pH = 7.4): 2.944009
• Log P: 3.1284926
• 摩尔折射率: 132.5007 cm^3
• 极化性: 51.36396 Å^3

Provided by Chembridge

• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 8
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.42