1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 376827
• 分子式: C21H20N6O3
• 平均质量: 404.4219
• 单一同位素质量: 404.15968853
• SMILES: n1(c(c(cn1)C(=O)NCc1nc(ccc1)C)COC)c1nc(c2occc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccco1)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C21H20N6O3/c1-14-5-3-6-15(25-14)11-23-20(28)16-12-24-27(18(16)13-29-2)21-22-9-8-17(26-21)19-7-4-10-30-19/h3-10,12H,11,13H2,1-2H3,(H,23,28)
• InChIKey: BZWWFMONLWEBSK-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-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[(6-methylpyridin-2-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2-furyl)-2-pyrimidinyl]-5-(methoxymethyl)-N-[(6-methyl-2-pyridinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.890123
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4110501
• LogD (pH = 7.4): 1.4961939
• Log P: 1.4973993
• 摩尔折射率: 110.1298 cm^3
• 极化性: 42.30527 Å^3
• 极化表面积: 107.96 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: 1.46
• LOG S: -5.31
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 6