3-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)azetidin-3-yl]pyridine

• ChemBase编号: 320218
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(C(=O)N2CC(C2)c2cnccc2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C18H22N4O/c23-18(22-11-15(12-22)14-7-4-8-19-9-14)16-10-20-21-17(16)13-5-2-1-3-6-13/h4,7-10,13,15H,1-3,5-6,11-12H2,(H,20,21)
• InChIKey: LYGZILKMKMRQMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)azetidin-3-yl]pyridine
• IUPAC传统名: 3-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)azetidin-3-yl]pyridine
• 别名: 3-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• Acid pKa: 11.194983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0194516
• LogD (pH = 7.4): 2.10291
• Log P: 2.1041846
• 摩尔折射率: 89.6618 cm^3
• 极化性: 33.705364 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -1.45
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3