3-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-1-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}urea

• ChemBase编号: 735684
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: c1(n(nc(c1)C)C(C1CC1)C)NC(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(Nc1cc(nn1C(C1CC1)C)C)NCCSc1nccn1C
• InChI: InChI=1S/C16H24N6OS/c1-11-10-14(22(20-11)12(2)13-4-5-13)19-15(23)17-7-9-24-16-18-6-8-21(16)3/h6,8,10,12-13H,4-5,7,9H2,1-3H3,(H2,17,19,23)
• InChIKey: XLNXJEGGCLMHOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-1-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}urea
• IUPAC传统名: 3-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-1-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}urea
• 别名: N-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-N'-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.301591
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7283254
• LogD (pH = 7.4): 1.9035755
• Log P: 1.9064689
• 摩尔折射率: 107.9793 cm^3
• 极化性: 36.416977 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.96
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7