3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]propanamide

• ChemBase编号: 372130
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: c1(C(CNC(=O)CCc2n[nH]c(c2C)C)N(C)C)c(ccs1)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCC(c1sccc1C)N(C)C
• InChI: InChI=1S/C17H26N4OS/c1-11-8-9-23-17(11)15(21(4)5)10-18-16(22)7-6-14-12(2)13(3)19-20-14/h8-9,15H,6-7,10H2,1-5H3,(H,18,22)(H,19,20)
• InChIKey: JAXUXLNAQFQQDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]propanamide
• 别名: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.439861
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.103579976
• LogD (pH = 7.4): 1.6695461
• Log P: 2.5925663
• 摩尔折射率: 96.373 cm^3
• 极化性: 36.29235 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.37
• LOG S: -3.66
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7