5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]-2-(1H-pyrazol-3-yl)pyridine

• ChemBase编号: 570422
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1n[nH]cc1)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C18H20N6O/c25-18(15-2-3-16(19-12-15)17-4-8-20-22-17)23-10-5-14(6-11-23)13-24-9-1-7-21-24/h1-4,7-9,12,14H,5-6,10-11,13H2,(H,20,22)
• InChIKey: RYFKBAKEJFJULJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.917039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4748641
• LogD (pH = 7.4): 1.4750171
• Log P: 1.4750191
• 摩尔折射率: 106.0949 cm^3
• 极化性: 36.672005 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.98
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4