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

• ChemBase编号: 322941
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: n1(c(c(C(=O)NC2CC(OCC2)(C)C)cn1)C)c1nc(c2oc(cc2)C)ccn1
• Canonical SMILES: Cc1ccc(o1)c1ccnc(n1)n1ncc(c1C)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C21H25N5O3/c1-13-5-6-18(29-13)17-7-9-22-20(25-17)26-14(2)16(12-23-26)19(27)24-15-8-10-28-21(3,4)11-15/h5-7,9,12,15H,8,10-11H2,1-4H3,(H,24,27)
• InChIKey: ARDYQRFVJUHETN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.694888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.03943
• LogD (pH = 7.4): 2.0394387
• Log P: 2.0394392
• 摩尔折射率: 109.9921 cm^3
• 极化性: 42.01368 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.15
• LOG S: -6.13
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 4