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

• ChemBase编号: 385173
• 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)NCc1c2[nH]c(c(c2cc(c1)C)C)C
• Canonical SMILES: COC(=O)c1cc(n(n1)C)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C19H22N4O3/c1-10-6-13(17-14(7-10)11(2)12(3)21-17)9-20-18(24)16-8-15(19(25)26-5)22-23(16)4/h6-8,21H,9H2,1-5H3,(H,20,24)
• InChIKey: YBVPKAMXYGIAFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.847771
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6343899
• LogD (pH = 7.4): 2.6343896
• Log P: 2.6343899
• 摩尔折射率: 111.3985 cm^3
• 极化性: 38.09614 Å^3
• 极化表面积: 89.01 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: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.54
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 5