1-(1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 724001
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C16H22N6O/c1-11-7-12(2)22(19-11)13-3-5-21(9-13)16(23)14-10-20-6-4-17-8-15(20)18-14/h7,10,13,17H,3-6,8-9H2,1-2H3
• InChIKey: BDRNVKRBTNAIOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}pyrrolidin-3-yl)-3,5-dimethylpyrazole
• 别名: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3813739
• LogD (pH = 7.4): -0.3299073
• Log P: -0.26900077
• 摩尔折射率: 98.3155 cm^3
• 极化性: 32.81205 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.07
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 2