N-(2,2-dimethyloxan-4-yl)-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 315975
• 分子式: C21H25N5O4
• 平均质量: 411.4543
• 单一同位素质量: 411.19065431
• SMILES: n1(c(c(C(=O)NC2CC(OCC2)(C)C)cn1)COC)c1nc(c2occc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccco1)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C21H25N5O4/c1-21(2)11-14(7-10-30-21)24-19(27)15-12-23-26(17(15)13-28-3)20-22-8-6-16(25-20)18-5-4-9-29-18/h4-6,8-9,12,14H,7,10-11,13H2,1-3H3,(H,24,27)
• InChIKey: CIGQSMVMGHBQGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-[4-(2-furyl)-2-pyrimidinyl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.148093
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4360927
• LogD (pH = 7.4): 1.4360936
• Log P: 1.4360943
• 摩尔折射率: 111.1373 cm^3
• 极化性: 42.87387 Å^3
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.16
• LOG S: -5.0
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 5