methyl 5-{[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]carbamoyl}-1-methyl-1H-pyrazole-3-carboxylate

• ChemBase编号: 573878
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(cc(nn1C)C(=O)OC)C(=O)NCc1cc2c(c([nH]c2cc1)CC)C
• Canonical SMILES: COC(=O)c1nn(c(c1)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)CC)C
• InChI: InChI=1S/C19H22N4O3/c1-5-14-11(2)13-8-12(6-7-15(13)21-14)10-20-18(24)17-9-16(19(25)26-4)22-23(17)3/h6-9,21H,5,10H2,1-4H3,(H,20,24)
• InChIKey: XRSHMIXFAZWNTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]carbamoyl}-1-methyl-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 5-{[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]carbamoyl}-1-methylpyrazole-3-carboxylate
• 别名: methyl 5-({[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]amino}carbonyl)-1-methyl-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 13.860093
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6434908
• LogD (pH = 7.4): 2.6434908
• Log P: 2.6434908
• 摩尔折射率: 110.8813 cm^3
• 极化性: 38.172466 Å^3
• 极化表面积: 89.01 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: 2
• Log P: 2.12
• LOG S: -3.6
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 6