1-cyclopropyl-3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-[(3-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 414284
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(c(nn(c1)C)C)NC(=O)N(Cc1c(ccs1)C)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1sccc1C)Nc1cn(nc1C)C
• InChI: InChI=1S/C15H20N4OS/c1-10-6-7-21-14(10)9-19(12-4-5-12)15(20)16-13-8-18(3)17-11(13)2/h6-8,12H,4-5,9H2,1-3H3,(H,16,20)
• InChIKey: WYXQUFSYCDBFGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-[(3-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 1-cyclopropyl-3-(1,3-dimethylpyrazol-4-yl)-1-[(3-methylthiophen-2-yl)methyl]urea
• 别名: N-cyclopropyl-N'-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(3-methyl-2-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.178192
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5000937
• LogD (pH = 7.4): 2.5002615
• Log P: 2.5003333
• 摩尔折射率: 96.6409 cm^3
• 极化性: 31.500343 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.2
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4