1-[2-(cyclohexylsulfanyl)ethyl]-3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 730658
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)NCCSC1CCCCC1
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)NCCSC1CCCCC1
• InChI: InChI=1S/C16H26N4OS/c1-20-15(11-14(19-20)12-7-8-12)18-16(21)17-9-10-22-13-5-3-2-4-6-13/h11-13H,2-10H2,1H3,(H2,17,18,21)
• InChIKey: RNCVMQZMCVTDTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohexylsulfanyl)ethyl]-3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-[2-(cyclohexylsulfanyl)ethyl]-3-(5-cyclopropyl-2-methylpyrazol-3-yl)urea
• 别名: N-[2-(cyclohexylthio)ethyl]-N'-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.339248
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.91317
• LogD (pH = 7.4): 2.9134834
• Log P: 2.913488
• 摩尔折射率: 102.8803 cm^3
• 极化性: 34.861805 Å^3
• 极化表面积: 58.95 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: 2
• 质子供体: 2
• Log P: 3.71
• LOG S: -4.72
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6