4-(benzyloxy)-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 664664
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)OCc1ccccc1)C(C)C
• InChI: InChI=1S/C21H29N3O2/c1-4-24-20(14-19(22-24)16(2)3)21(25)23-12-10-18(11-13-23)26-15-17-8-6-5-7-9-17/h5-9,14,16,18H,4,10-13,15H2,1-3H3
• InChIKey: KTBUOPSDGRAAMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 4-(benzyloxy)-1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperidine
• 别名: 4-(benzyloxy)-1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0363896
• LogD (pH = 7.4): 3.036458
• Log P: 3.036459
• 摩尔折射率: 115.3403 cm^3
• 极化性: 39.624138 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.74
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6