3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(1H-indazol-5-yl)-3-methylurea

• ChemBase编号: 532896
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)Nc1cc2c([nH]nc2)cc1)C
• Canonical SMILES: CN(C(=O)Nc1ccc2c(c1)cn[nH]2)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H20N6O/c1-10-14(11(2)20-19-10)6-7-22(3)16(23)18-13-4-5-15-12(8-13)9-17-21-15/h4-5,8-9H,6-7H2,1-3H3,(H,17,21)(H,18,23)(H,19,20)
• InChIKey: NZLBSVHBBRASSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(1H-indazol-5-yl)-3-methylurea
• IUPAC传统名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(1H-indazol-5-yl)-3-methylurea
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N'-1H-indazol-5-yl-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.115745
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.29266
• LogD (pH = 7.4): 1.2960231
• Log P: 1.2960745
• 摩尔折射率: 92.2024 cm^3
• 极化性: 34.25801 Å^3
• 极化表面积: 89.7 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: 3
• Log P: 1.79
• LOG S: -3.01
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 4