1-[(5-chlorothiophen-2-yl)methyl]-3-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 664063
• 分子式: C14H19ClN4OS
• 平均质量: 326.84486
• 单一同位素质量: 326.09680993
• SMILES: c1(n(ncc1)C(C(C)C)C)NC(=O)NCc1sc(cc1)Cl
• Canonical SMILES: O=C(Nc1ccnn1C(C(C)C)C)NCc1ccc(s1)Cl
• InChI: InChI=1S/C14H19ClN4OS/c1-9(2)10(3)19-13(6-7-17-19)18-14(20)16-8-11-4-5-12(15)21-11/h4-7,9-10H,8H2,1-3H3,(H2,16,18,20)
• InChIKey: DWUTXRNZZWPNTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chlorothiophen-2-yl)methyl]-3-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(3-methylbutan-2-yl)pyrazol-3-yl]urea
• 别名: N-[(5-chloro-2-thienyl)methyl]-N'-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.291585
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6864486
• LogD (pH = 7.4): 3.6865098
• Log P: 3.686511
• 摩尔折射率: 96.2813 cm^3
• 极化性: 32.510094 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.59
• LOG S: -4.65
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5