3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(2-methylquinolin-5-yl)urea

• ChemBase编号: 522727
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(n(ncc1)CCCNC(=O)Nc1c2c(nc(cc2)C)ccc1)C1CC1
• Canonical SMILES: O=C(Nc1cccc2c1ccc(n2)C)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C20H23N5O/c1-14-6-9-16-17(23-14)4-2-5-18(16)24-20(26)21-11-3-13-25-19(10-12-22-25)15-7-8-15/h2,4-6,9-10,12,15H,3,7-8,11,13H2,1H3,(H2,21,24,26)
• InChIKey: DTCPDZLCYJJWEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(2-methylquinolin-5-yl)urea
• IUPAC传统名: 3-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1-(2-methylquinolin-5-yl)urea
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-N'-(2-methylquinolin-5-yl)urea

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.2147326
• LogD (pH = 7.4): 2.3017476
• Log P: 2.3029828
• 摩尔折射率: 113.2081 cm^3
• 极化性: 39.527554 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.838425
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 2.72
• LOG S: -4.07
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3