N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 666707
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C18H23N5OS/c1-12-5-6-15(25-12)13-9-14(22-21-13)17(24)20-16(18(2,3)4)10-23-8-7-19-11-23/h5-9,11,16H,10H2,1-4H3,(H,20,24)(H,21,22)
• InChIKey: NCCOHJZLAKSVPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.9916725
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.785241
• LogD (pH = 7.4): 3.2389805
• Log P: 3.31683
• 摩尔折射率: 100.0614 cm^3
• 极化性: 38.809742 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.08
• LOG S: -3.58
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6