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

• ChemBase编号: 681965
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)Cn1nc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccn(n1)CC(=O)Nc1cc(nn1C1CCCCC1)C
• InChI: InChI=1S/C17H23N5O3/c1-12-10-15(22(19-12)13-6-4-3-5-7-13)18-16(23)11-21-9-8-14(20-21)17(24)25-2/h8-10,13H,3-7,11H2,1-2H3,(H,18,23)
• InChIKey: XZLDSZMTYLQORB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.021299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9499285
• LogD (pH = 7.4): 1.9505018
• Log P: 1.9505101
• 摩尔折射率: 114.739 cm^3
• 极化性: 34.920784 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: 2.4
• LOG S: -4.07
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 6