N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 523745
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(C(CNC(=O)c2cc(Cn3nccc3)ccc2)N(C)C)c(ccs1)C
• Canonical SMILES: CN(C(c1sccc1C)CNC(=O)c1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C20H24N4OS/c1-15-8-11-26-19(15)18(23(2)3)13-21-20(25)17-7-4-6-16(12-17)14-24-10-5-9-22-24/h4-12,18H,13-14H2,1-3H3,(H,21,25)
• InChIKey: GISKFNGAGQXFGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.899293
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7334659
• LogD (pH = 7.4): 2.506496
• Log P: 3.4290829
• 摩尔折射率: 117.7821 cm^3
• 极化性: 40.21329 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: 2.45
• LOG S: -3.98
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7