1-(isoquinolin-5-yl)-3-(2-methoxyethyl)-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 530312
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Nc1c2c(cncc2)ccc1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cccc2c1ccnc2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H25N5O2/c1-14-18(15(2)24(3)23-14)13-25(10-11-27-4)20(26)22-19-7-5-6-16-12-21-9-8-17(16)19/h5-9,12H,10-11,13H2,1-4H3,(H,22,26)
• InChIKey: ZLGVXQBSKNTOFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(isoquinolin-5-yl)-3-(2-methoxyethyl)-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 1-(isoquinolin-5-yl)-3-(2-methoxyethyl)-3-[(trimethylpyrazol-4-yl)methyl]urea
• 别名: N'-isoquinolin-5-yl-N-(2-methoxyethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.696776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4735333
• LogD (pH = 7.4): 1.5320457
• Log P: 1.5328562
• 摩尔折射率: 117.9851 cm^3
• 极化性: 40.85219 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.04
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6