3,5-dimethyl-1-(3-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}phenyl)-1H-pyrazole

• ChemBase编号: 863301
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N2CC3N(CC2)CCN(C3)C)ccc1
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)C(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C20H27N5O/c1-15-11-16(2)25(21-15)18-6-4-5-17(12-18)20(26)24-10-9-23-8-7-22(3)13-19(23)14-24/h4-6,11-12,19H,7-10,13-14H2,1-3H3
• InChIKey: PSXQREGCXLPCEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(3-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}phenyl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-(3-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}phenyl)pyrazole
• 别名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8831697
• LogD (pH = 7.4): 0.8592903
• Log P: 1.4419944
• 摩尔折射率: 104.8031 cm^3
• 极化性: 40.093185 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 2.59
• LOG S: -3.99
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 2