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

• ChemBase编号: 710205
• 分子式: C26H34N6O4
• 平均质量: 494.58596
• 单一同位素质量: 494.2641536
• SMILES: n1(c(c(cn1)C(=O)NCC1(N2CCOCC2)CCCCCC1)COC)c1nc(c2occc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccco1)C(=O)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C26H34N6O4/c1-34-18-22-20(17-29-32(22)25-27-11-8-21(30-25)23-7-6-14-36-23)24(33)28-19-26(9-4-2-3-5-10-26)31-12-15-35-16-13-31/h6-8,11,14,17H,2-5,9-10,12-13,15-16,18-19H2,1H3,(H,28,33)
• InChIKey: GXRHPPNCCGUHBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.016797
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.94609797
• LogD (pH = 7.4): 2.4911942
• Log P: 2.7455084
• 摩尔折射率: 136.2032 cm^3
• 极化性: 52.86705 Å^3
• 极化表面积: 107.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.99
• 极化表面积: 107.54 Å^2
• 可自由旋转的化学键: 7