N,3-dimethyl-1-propyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 650848
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(C(=O)N(Cc2cc(n[nH]2)c2sccc2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(Cc1[nH]nc(c1)c1cccs1)C)C
• InChI: InChI=1S/C17H21N5OS/c1-4-7-22-11-14(12(2)20-22)17(23)21(3)10-13-9-15(19-18-13)16-6-5-8-24-16/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,18,19)
• InChIKey: XAIAEJWPYATVPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-1-propyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,3-dimethyl-1-propyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}pyrazole-4-carboxamide
• 别名: N,3-dimethyl-1-propyl-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.683815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4685194
• LogD (pH = 7.4): 2.4686766
• Log P: 2.4686809
• 摩尔折射率: 107.5289 cm^3
• 极化性: 36.87996 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.36
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6