3-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-(3-methylcinnolin-5-yl)urea

• ChemBase编号: 741152
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1(nc(cc1C)C)CC(NC(=O)Nc1c2c(nnc(c2)C)ccc1)C
• Canonical SMILES: O=C(Nc1cccc2c1cc(C)nn2)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C18H22N6O/c1-11-9-15-16(6-5-7-17(15)22-21-11)20-18(25)19-13(3)10-24-14(4)8-12(2)23-24/h5-9,13H,10H2,1-4H3,(H2,19,20,25)
• InChIKey: LPWLRSSUKQGOPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-(3-methylcinnolin-5-yl)urea
• IUPAC传统名: 3-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-1-(3-methylcinnolin-5-yl)urea
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-N'-(3-methylcinnolin-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.647222
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3815705
• LogD (pH = 7.4): 1.3873527
• Log P: 1.387429
• 摩尔折射率: 110.0229 cm^3
• 极化性: 37.445213 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.21
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4