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

• ChemBase编号: 543981
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccc(o1)C)C)C
• InChI: InChI=1S/C19H23N5O2/c1-12(2)11-23(5)18(25)15-10-21-24(14(15)4)19-20-9-8-16(22-19)17-7-6-13(3)26-17/h6-10,12H,11H2,1-5H3
• InChIKey: LDFJCDOQKSUOTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-N-(2-methylpropyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,5-dimethyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-N-(2-methylpropyl)pyrazole-4-carboxamide
• 别名: N-isobutyl-N,5-dimethyl-1-[4-(5-methyl-2-furyl)-2-pyrimidinyl]-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): 2.8490715
• LogD (pH = 7.4): 2.8490806
• Log P: 2.8490806
• 摩尔折射率: 101.1005 cm^3
• 极化性: 38.35678 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: 2.83
• LOG S: -4.73
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4