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

• ChemBase编号: 677180
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(cc2c1ccc(NC(=O)N(CCc1cn(nc1)C)C)c2)C)CCOC
• Canonical SMILES: COCCn1c(C)cc2c1ccc(c2)NC(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C20H27N5O2/c1-15-11-17-12-18(5-6-19(17)25(15)9-10-27-4)22-20(26)23(2)8-7-16-13-21-24(3)14-16/h5-6,11-14H,7-10H2,1-4H3,(H,22,26)
• InChIKey: RJOFTOUELZVEKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]-1-methyl-1-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]urea
• IUPAC传统名: 3-[1-(2-methoxyethyl)-2-methylindol-5-yl]-1-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]urea
• 别名: N'-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.217696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.240679
• LogD (pH = 7.4): 2.2407792
• Log P: 2.240781
• 摩尔折射率: 119.8385 cm^3
• 极化性: 41.28509 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.4
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 7