N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 774125
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N(Cc1c(n(nc1)C)C)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C16H19N5O2/c1-10-5-6-15(23-10)13-7-14(19-18-13)16(22)20(3)9-12-8-17-21(4)11(12)2/h5-8H,9H2,1-4H3,(H,18,19)
• InChIKey: RFQSWXBDABCUND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.665633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1396722
• LogD (pH = 7.4): 1.1178322
• Log P: 1.1402016
• 摩尔折射率: 99.4652 cm^3
• 极化性: 33.18116 Å^3
• 极化表面积: 79.95 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: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.97
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 4