8-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carbonyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 855234
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c1(c2cc(n[nH]2)C(=O)N2CC3C(=O)N(CCN3CC2)C)c(n(nc1)C)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1n[nH]c(c1)c1cnn(c1C)C
• InChI: InChI=1S/C17H23N7O2/c1-11-12(9-18-22(11)3)13-8-14(20-19-13)16(25)24-7-6-23-5-4-21(2)17(26)15(23)10-24/h8-9,15H,4-7,10H2,1-3H3,(H,19,20)
• InChIKey: CUDZQUBUZDFCNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carbonyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[5-(1,5-dimethylpyrazol-4-yl)-1H-pyrazole-3-carbonyl]-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-[(1',5'-dimethyl-1'H,2H-3,4'-bipyrazol-5-yl)carbonyl]-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 9.703198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8957302
• LogD (pH = 7.4): -0.84101236
• Log P: -0.83813584
• 摩尔折射率: 108.8386 cm^3
• 极化性: 37.292664 Å^3
• 极化表面积: 90.36 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: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.16
• 极化表面积: 90.36 Å^2
• 可自由旋转的化学键: 2