2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 709067
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H29N5O/c1-4-18-15(2)21-24(16(18)3)14-19(25)22-11-6-17(7-12-22)8-13-23-10-5-9-20-23/h5,9-10,17H,4,6-8,11-14H2,1-3H3
• InChIKey: QTHOYGRTWGQVSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8710947
• LogD (pH = 7.4): 1.8733497
• Log P: 1.8733785
• 摩尔折射率: 121.9654 cm^3
• 极化性: 37.643333 Å^3
• 极化表面积: 55.95 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: 2.64
• LOG S: -3.96
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6