N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 753068
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1cccn1C)Cc1cnn(c1)C
• InChI: InChI=1S/C16H20N6O/c1-4-22(11-12-9-17-21(3)10-12)16(23)14-8-13(18-19-14)15-6-5-7-20(15)2/h5-10H,4,11H2,1-3H3,(H,18,19)
• InChIKey: AQGOKIDUJVTCLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.343252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2610497
• LogD (pH = 7.4): 1.2564001
• Log P: 1.2612015
• 摩尔折射率: 101.0565 cm^3
• 极化性: 34.070847 Å^3
• 极化表面积: 71.74 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: 3
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.48
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 5