3-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-1-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]urea

• ChemBase编号: 733613
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)NCC(c1c(ccs1)C)N(C)C
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCC1)C)NCC(c1sccc1C)N(C)C
• InChI: InChI=1S/C19H29N5OS/c1-13-9-10-26-18(13)16(23(3)4)12-20-19(25)21-17-11-14(2)22-24(17)15-7-5-6-8-15/h9-11,15-16H,5-8,12H2,1-4H3,(H2,20,21,25)
• InChIKey: RJWZIJFHZADCBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-1-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]urea
• IUPAC传统名: 3-(2-cyclopentyl-5-methylpyrazol-3-yl)-1-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]urea
• 别名: N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-N'-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.2973385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.63878816
• LogD (pH = 7.4): 2.412249
• Log P: 3.3334973
• 摩尔折射率: 117.8888 cm^3
• 极化性: 40.375675 Å^3
• 极化表面积: 62.19 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: 3.98
• LOG S: -5.34
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6