4-{1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]azetidin-3-yl}pyridine

• ChemBase编号: 583301
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)CC(C1)c1ccncc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C17H16N4O2/c22-17(20-10-14(11-20)13-4-7-18-8-5-13)16-3-2-15(23-16)12-21-9-1-6-19-21/h1-9,14H,10-12H2
• InChIKey: CYMCSOJBPPKYLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 4-{1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]azetidin-3-yl}pyridine
• 别名: 4-{1-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-3-azetidinyl}pyridine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 0.0
• LOG S: -1.46
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.57326156
• LogD (pH = 7.4): 0.6860059
• Log P: 0.6877091
• 摩尔折射率: 95.9651 cm^3
• 极化性: 31.706678 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0