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

• ChemBase编号: 351841
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C)C(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccc(o1)C)C(C)C
• InChI: InChI=1S/C20H25N5O3/c1-13(2)24(10-11-27-5)19(26)16-12-22-25(15(16)4)20-21-9-8-17(23-20)18-7-6-14(3)28-18/h6-9,12-13H,10-11H2,1-5H3
• InChIKey: MFCQXVDDIPFYKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-methyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-N-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-isopropyl-N-(2-methoxyethyl)-5-methyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-isopropyl-N-(2-methoxyethyl)-5-methyl-1-[4-(5-methyl-2-furyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3311758
• LogD (pH = 7.4): 2.3311849
• Log P: 2.3311849
• 摩尔折射率: 107.5672 cm^3
• 极化性: 40.89883 Å^3
• 极化表面积: 86.28 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: 7
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.07
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5