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

• ChemBase编号: 531760
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccco1)C)C
• InChI: InChI=1S/C18H21N5O2/c1-12(2)11-22(4)17(24)14-10-20-23(13(14)3)18-19-8-7-15(21-18)16-6-5-9-25-16/h5-10,12H,11H2,1-4H3
• InChIKey: BBSDAPIPWSFGBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-N,5-dimethyl-N-(2-methylpropyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-N,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide
• 别名: 1-[4-(2-furyl)-2-pyrimidinyl]-N-isobutyl-N,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6495101
• LogD (pH = 7.4): 2.6495192
• Log P: 2.6495192
• 摩尔折射率: 95.9508 cm^3
• 极化性: 36.594334 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.33
• LOG S: -4.03
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4