1-(1-cyclopentyl-1H-pyrazol-5-yl)-3-[(1,5-dimethyl-1H-indazol-3-yl)methyl]urea

• ChemBase编号: 501591
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(n(ncc1)C1CCCC1)NC(=O)NCc1nn(c2c1cc(cc2)C)C
• Canonical SMILES: O=C(Nc1ccnn1C1CCCC1)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C19H24N6O/c1-13-7-8-17-15(11-13)16(23-24(17)2)12-20-19(26)22-18-9-10-21-25(18)14-5-3-4-6-14/h7-11,14H,3-6,12H2,1-2H3,(H2,20,22,26)
• InChIKey: UWXXMOHIXCZASO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopentyl-1H-pyrazol-5-yl)-3-[(1,5-dimethyl-1H-indazol-3-yl)methyl]urea
• IUPAC传统名: 1-(2-cyclopentylpyrazol-3-yl)-3-[(1,5-dimethylindazol-3-yl)methyl]urea
• 别名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-N'-[(1,5-dimethyl-1H-indazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.288221
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.738975
• LogD (pH = 7.4): 2.7390425
• Log P: 2.739044
• 摩尔折射率: 123.427 cm^3
• 极化性: 38.976883 Å^3
• 极化表面积: 76.77 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: 2
• Log P: 3.17
• LOG S: -4.48
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 4