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

• ChemBase编号: 510647
• 分子式: C25H32N6O4
• 平均质量: 480.55938
• 单一同位素质量: 480.24850353
• SMILES: n1(c(c(cn1)C(=O)NCC1(N2CCOCC2)CCCCC1)COC)c1nc(c2occc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccco1)C(=O)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C25H32N6O4/c1-33-17-21-19(16-28-31(21)24-26-10-7-20(29-24)22-6-5-13-35-22)23(32)27-18-25(8-3-2-4-9-25)30-11-14-34-15-12-30/h5-7,10,13,16H,2-4,8-9,11-12,14-15,17-18H2,1H3,(H,27,32)
• InChIKey: YRDMAXCHEDTJDU-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)cyclohexyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrazole-4-carboxamide
• 别名: 1-[4-(2-furyl)-2-pyrimidinyl]-5-(methoxymethyl)-N-{[1-(4-morpholinyl)cyclohexyl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.016796
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7172241
• LogD (pH = 7.4): 2.1319456
• Log P: 2.3009398
• 摩尔折射率: 131.6022 cm^3
• 极化性: 51.028996 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: 2.83
• LOG S: -4.18
• 极化表面积: 107.54 Å^2
• 可自由旋转的化学键: 7