1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 567622
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1n(c(c(c1C)CCC(=O)N1C(CCn2nccc2)CCCC1)C)C
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H29N5O/c1-15-18(16(2)22(3)21-15)8-9-19(25)24-13-5-4-7-17(24)10-14-23-12-6-11-20-23/h6,11-12,17H,4-5,7-10,13-14H2,1-3H3
• InChIKey: RWPUGCYCGSFUDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 2-[2-(1H-pyrazol-1-yl)ethyl]-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6517811
• LogD (pH = 7.4): 1.6544042
• Log P: 1.6544377
• 摩尔折射率: 121.8968 cm^3
• 极化性: 37.719322 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: 2.02
• LOG S: -3.43
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6