3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(3-methoxy-4-methylphenyl)urea

• ChemBase编号: 438033
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(n(ncc1)CCCNC(=O)Nc1cc(c(cc1)C)OC)C1CC1
• Canonical SMILES: COc1cc(ccc1C)NC(=O)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C18H24N4O2/c1-13-4-7-15(12-17(13)24-2)21-18(23)19-9-3-11-22-16(8-10-20-22)14-5-6-14/h4,7-8,10,12,14H,3,5-6,9,11H2,1-2H3,(H2,19,21,23)
• InChIKey: YOZQZINHTWOVQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(3-methoxy-4-methylphenyl)urea
• IUPAC传统名: 3-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1-(3-methoxy-4-methylphenyl)urea
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-N'-(3-methoxy-4-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.558164
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3694205
• LogD (pH = 7.4): 2.3697042
• Log P: 2.369708
• 摩尔折射率: 106.1997 cm^3
• 极化性: 35.431538 Å^3
• 极化表面积: 68.18 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: 3.31
• LOG S: -4.42
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7