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

• ChemBase编号: 789884
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: n1[nH]c(c(c1CCC(=O)N(Cc1sc(cc1)C)CCN(C)C)C)C
• Canonical SMILES: CN(CCN(C(=O)CCc1n[nH]c(c1C)C)Cc1ccc(s1)C)C
• InChI: InChI=1S/C18H28N4OS/c1-13-6-7-16(24-13)12-22(11-10-21(4)5)18(23)9-8-17-14(2)15(3)19-20-17/h6-7H,8-12H2,1-5H3,(H,19,20)
• InChIKey: NQDJHAWSHIFHIN-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)ethyl]-N-[(5-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(5-methyl-2-thienyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.03443508
• LogD (pH = 7.4): 1.7900654
• Log P: 2.8889148
• 摩尔折射率: 101.6146 cm^3
• 极化性: 38.135418 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.1
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 8