2-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carbonyl}pyridine

• ChemBase编号: 715176
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCC(C1)C(=O)c1ccccn1)C
• InChI: InChI=1S/C19H26N4O/c1-4-23-15(3)17(14(2)21-23)13-22-11-7-8-16(12-22)19(24)18-9-5-6-10-20-18/h5-6,9-10,16H,4,7-8,11-13H2,1-3H3
• InChIKey: YKUYXOXMHJSLCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carbonyl}pyridine
• IUPAC传统名: 2-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine-3-carbonyl}pyridine
• 别名: {1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}(pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.383447
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10672228
• LogD (pH = 7.4): 1.6270312
• Log P: 2.181677
• 摩尔折射率: 107.51 cm^3
• 极化性: 36.70168 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.56
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5