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

• ChemBase编号: 586149
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1n[nH]c(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H25N5O3/c1-4-26-18(25)14-5-7-22(8-6-14)17(24)16-10-15(19-20-16)11-23-13(3)9-12(2)21-23/h9-10,14H,4-8,11H2,1-3H3,(H,19,20)
• InChIKey: PWUYJZXFNAZDPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}piperidine-4-carboxylate
• 别名: ethyl 1-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.128299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9375591
• LogD (pH = 7.4): 0.9324717
• Log P: 0.940351
• 摩尔折射率: 109.2795 cm^3
• 极化性: 36.49798 Å^3
• 极化表面积: 93.11 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: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -5.44
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4