methyl 1-{[(1-cyclohexyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 712233
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(n(ncc1)C1CCCCC1)NC(=O)Cn1nc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccn(n1)CC(=O)Nc1ccnn1C1CCCCC1
• InChI: InChI=1S/C16H21N5O3/c1-24-16(23)13-8-10-20(19-13)11-15(22)18-14-7-9-17-21(14)12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3,(H,18,22)
• InChIKey: CORFOZQJQCEIRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[(1-cyclohexyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 1-{[(2-cyclohexylpyrazol-3-yl)carbamoyl]methyl}pyrazole-3-carboxylate
• 别名: methyl 1-{2-[(1-cyclohexyl-1H-pyrazol-5-yl)amino]-2-oxoethyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 13.030842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8190678
• LogD (pH = 7.4): 1.819138
• Log P: 1.81914
• 摩尔折射率: 110.1475 cm^3
• 极化性: 33.16722 Å^3
• 极化表面积: 91.04 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.5
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 6