1-methyl-3-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]-1-(quinolin-3-ylmethyl)urea

• ChemBase编号: 339735
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n(nc(c1)C)C(C)C)NC(=O)N(Cc1cc2c(nc1)cccc2)C
• Canonical SMILES: O=C(N(Cc1cnc2c(c1)cccc2)C)Nc1cc(nn1C(C)C)C
• InChI: InChI=1S/C19H23N5O/c1-13(2)24-18(9-14(3)22-24)21-19(25)23(4)12-15-10-16-7-5-6-8-17(16)20-11-15/h5-11,13H,12H2,1-4H3,(H,21,25)
• InChIKey: KAARZWUKNOLFGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]-1-(quinolin-3-ylmethyl)urea
• IUPAC传统名: 3-(2-isopropyl-5-methylpyrazol-3-yl)-1-methyl-1-(quinolin-3-ylmethyl)urea
• 别名: N'-(1-isopropyl-3-methyl-1H-pyrazol-5-yl)-N-methyl-N-(quinolin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.204825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6089857
• LogD (pH = 7.4): 2.6285388
• Log P: 2.6287947
• 摩尔折射率: 109.8406 cm^3
• 极化性: 38.411503 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.85
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4