1-[4-(furan-2-yl)pyrimidin-2-yl]-N-(3-methoxypropyl)-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 833472
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1(c(c(cn1)C(=O)NCCCOC)C)c1nc(c2occc2)ccn1
• Canonical SMILES: COCCCNC(=O)c1cnn(c1C)c1nccc(n1)c1ccco1
• InChI: InChI=1S/C17H19N5O3/c1-12-13(16(23)18-7-4-9-24-2)11-20-22(12)17-19-8-6-14(21-17)15-5-3-10-25-15/h3,5-6,8,10-11H,4,7,9H2,1-2H3,(H,18,23)
• InChIKey: ISCZBMQIPONOAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-N-(3-methoxypropyl)-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-N-(3-methoxypropyl)-5-methylpyrazole-4-carboxamide
• 别名: 1-[4-(2-furyl)-2-pyrimidinyl]-N-(3-methoxypropyl)-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.589916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1945151
• LogD (pH = 7.4): 1.1945238
• Log P: 1.1945243
• 摩尔折射率: 93.2188 cm^3
• 极化性: 35.463467 Å^3
• 极化表面积: 95.07 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: 1
• Log P: 1.36
• LOG S: -4.46
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6