N,1-dimethyl-3-(propan-2-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 652663
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1cc(n[nH]1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1cc(nn1C)C(C)C)Cc1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C17H21N5OS/c1-11(2)13-9-15(22(4)20-13)17(23)21(3)10-12-8-14(19-18-12)16-6-5-7-24-16/h5-9,11H,10H2,1-4H3,(H,18,19)
• InChIKey: FEUIXVMFKJEMSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-3-(propan-2-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N,2-dimethyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}pyrazole-3-carboxamide
• 别名: 3-isopropyl-N,1-dimethyl-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 摩尔折射率: 107.3352 cm^3
• 极化性: 36.880894 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.683778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7527726
• LogD (pH = 7.4): 2.75287
• Log P: 2.7528737

Provided by Chembridge

• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.23