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

• ChemBase编号: 390118
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1n(c(c(c1C)CCNC(=O)Nc1c2c(cncc2)ccc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)Nc1cccc2c1ccnc2)C
• InChI: InChI=1S/C19H23N5O/c1-4-24-14(3)16(13(2)23-24)9-11-21-19(25)22-18-7-5-6-15-12-20-10-8-17(15)18/h5-8,10,12H,4,9,11H2,1-3H3,(H2,21,22,25)
• InChIKey: CKIQVSPILYIWLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.879981
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9419454
• LogD (pH = 7.4): 2.0008104
• Log P: 2.0016248
• 摩尔折射率: 111.5485 cm^3
• 极化性: 38.32736 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.74
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5