3-[2-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl]pyridine

• ChemBase编号: 594876
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: N1(C(=O)c2c(n[nH]c2)C2CCCCC2)C(c2n(ccc2)CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCn2c(C1c1cccnc1)ccc2)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C22H25N5O/c28-22(18-15-24-25-20(18)16-6-2-1-3-7-16)27-13-12-26-11-5-9-19(26)21(27)17-8-4-10-23-14-17/h4-5,8-11,14-16,21H,1-3,6-7,12-13H2,(H,24,25)
• InChIKey: LVNQLHGCZSGFDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl]pyridine
• IUPAC传统名: 3-[2-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-1H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl]pyridine
• 别名: 2-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-1-(3-pyridinyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 11.1108675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1004174
• LogD (pH = 7.4): 3.1624207
• Log P: 3.1633718
• 摩尔折射率: 108.7134 cm^3
• 极化性: 40.99851 Å^3
• 极化表面积: 66.81 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: 3.03
• LOG S: -3.23
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3