methyl 1-{[(1,4-dimethyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-indazole-3-carboxylate

• ChemBase编号: 476346
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(nn(c2c1cccc2)CC(=O)Nc1c(cnn1C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1nn(c2c1cccc2)CC(=O)Nc1c(C)cnn1C
• InChI: InChI=1S/C16H17N5O3/c1-10-8-17-20(2)15(10)18-13(22)9-21-12-7-5-4-6-11(12)14(19-21)16(23)24-3/h4-8H,9H2,1-3H3,(H,18,22)
• InChIKey: JUBHNEKYGBCDRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[(1,4-dimethyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-indazole-3-carboxylate
• IUPAC传统名: methyl 1-{[(2,4-dimethylpyrazol-3-yl)carbamoyl]methyl}indazole-3-carboxylate
• 别名: methyl 1-{2-[(1,4-dimethyl-1H-pyrazol-5-yl)amino]-2-oxoethyl}-1H-indazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 13.60414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5520998
• LogD (pH = 7.4): 1.5521675
• Log P: 1.5521687
• 摩尔折射率: 110.5022 cm^3
• 极化性: 33.90484 Å^3
• 极化表面积: 91.04 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.53
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 5