methyl 5-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]carbamoyl}-1-methyl-1H-pyrazole-3-carboxylate

• ChemBase编号: 638180
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(cc(nn1C)C(=O)OC)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC
• Canonical SMILES: COC(=O)c1cc(n(n1)C)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)CC
• InChI: InChI=1S/C20H24N4O3/c1-6-15-12(3)14-8-11(2)7-13(18(14)22-15)10-21-19(25)17-9-16(20(26)27-5)23-24(17)4/h7-9,22H,6,10H2,1-5H3,(H,21,25)
• InChIKey: YDYJEBHGZCZHRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]carbamoyl}-1-methyl-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 5-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]carbamoyl}-1-methylpyrazole-3-carboxylate
• 别名: methyl 5-({[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}carbonyl)-1-methyl-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 13.8474
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.156912
• LogD (pH = 7.4): 3.156912
• Log P: 3.1569123
• 摩尔折射率: 115.9225 cm^3
• 极化性: 39.935673 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: 2.58
• LOG S: -4.09
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 6