methyl 1-methyl-5-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 612683
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c1(cc(nn1C)C(=O)OC)C(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: COC(=O)c1nn(c(c1)C(=O)N1CCCC(C1)c1ccn[nH]1)C
• InChI: InChI=1S/C15H19N5O3/c1-19-13(8-12(18-19)15(22)23-2)14(21)20-7-3-4-10(9-20)11-5-6-16-17-11/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,16,17)
• InChIKey: VEMBHVXAZRGVSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-5-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 1-methyl-5-[3-(2H-pyrazol-3-yl)piperidine-1-carbonyl]pyrazole-3-carboxylate
• 别名: methyl 1-methyl-5-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 13.548873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2672445
• LogD (pH = 7.4): 0.26740173
• Log P: 0.26740402
• 摩尔折射率: 95.6927 cm^3
• 极化性: 31.147596 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.1
• LOG S: -1.89
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4