1-(5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)azetidin-3-ol

• ChemBase编号: 784830
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(N2CC(C2)O)cc1
• Canonical SMILES: OC1CN(C1)c1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C19H25N5O2/c25-17-13-22(14-17)18-6-5-15(12-20-18)19(26)24-10-2-1-4-16(24)7-11-23-9-3-8-21-23/h3,5-6,8-9,12,16-17,25H,1-2,4,7,10-11,13-14H2
• InChIKey: WHJLHLBJBGSOKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)azetidin-3-ol
• IUPAC传统名: 1-(5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)azetidin-3-ol
• 别名: 1-[5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)pyridin-2-yl]azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.76051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0755999
• LogD (pH = 7.4): 1.1527959
• Log P: 1.1538812
• 摩尔折射率: 111.1785 cm^3
• 极化性: 37.403004 Å^3
• 极化表面积: 74.49 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: 1
• Log P: -0.45
• LOG S: -2.72
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5