N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 416284
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCC(c1c(ccs1)C)N(C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCC(c1sccc1C)N(C)C)C(C)C
• InChI: InChI=1S/C18H28N4OS/c1-7-22-15(10-14(20-22)12(2)3)18(23)19-11-16(21(5)6)17-13(4)8-9-24-17/h8-10,12,16H,7,11H2,1-6H3,(H,19,23)
• InChIKey: YXYCSTUDIWBTJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.389644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6607734
• LogD (pH = 7.4): 2.4337537
• Log P: 3.356311
• 摩尔折射率: 111.5885 cm^3
• 极化性: 37.92025 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.88
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7