4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-1-[4-(1H-pyrazol-1-yl)phenyl]piperidine

• ChemBase编号: 716072
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: n1(C2CN(C2)C2CCN(c3ccc(n4nccc4)cc3)CC2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C1CCN(CC1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H28N6/c1-17-14-18(2)28(24-17)22-15-26(16-22)20-8-12-25(13-9-20)19-4-6-21(7-5-19)27-11-3-10-23-27/h3-7,10-11,14,20,22H,8-9,12-13,15-16H2,1-2H3
• InChIKey: PKWXCXQLIBCKOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-1-[4-(1H-pyrazol-1-yl)phenyl]piperidine
• IUPAC传统名: 4-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-1-[4-(pyrazol-1-yl)phenyl]piperidine
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-1-[4-(1H-pyrazol-1-yl)phenyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41782868
• LogD (pH = 7.4): 2.1918383
• Log P: 2.642669
• 摩尔折射率: 124.7342 cm^3
• 极化性: 43.197857 Å^3
• 极化表面积: 42.12 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: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.65
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 6