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

• ChemBase编号: 643944
• 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)CCCC1)C1CC1)c1nc(c2oc(cc2)C)ccn1
• Canonical SMILES: Cc1ccc(o1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C26H32N6O3/c1-18-4-7-22(35-18)21-8-11-27-25(30-21)32-23(19-5-6-19)20(16-29-32)24(33)28-17-26(9-2-3-10-26)31-12-14-34-15-13-31/h4,7-8,11,16,19H,2-3,5-6,9-10,12-15,17H2,1H3,(H,28,33)
• InChIKey: FGOZROJLNRBBRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.466377
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4637669
• LogD (pH = 7.4): 2.7626312
• Log P: 2.8834853
• 摩尔折射率: 133.0494 cm^3
• 极化性: 51.28649 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: 3.4
• LOG S: -5.85
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 7