methyl 1-{[(1-methyl-1H-indazol-3-yl)carbamoyl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 503151
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1nc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccn(n1)CC(=O)Nc1nn(c2c1cccc2)C
• InChI: InChI=1S/C15H15N5O3/c1-19-12-6-4-3-5-10(12)14(18-19)16-13(21)9-20-8-7-11(17-20)15(22)23-2/h3-8H,9H2,1-2H3,(H,16,18,21)
• InChIKey: PPUWGINVJIHJJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[(1-methyl-1H-indazol-3-yl)carbamoyl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 1-{[(1-methylindazol-3-yl)carbamoyl]methyl}pyrazole-3-carboxylate
• 别名: methyl 1-{2-[(1-methyl-1H-indazol-3-yl)amino]-2-oxoethyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.12893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.543911
• LogD (pH = 7.4): 1.5438368
• Log P: 1.5439138
• 摩尔折射率: 106.5212 cm^3
• 极化性: 32.142017 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: 1.49
• LOG S: -2.76
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 5