1-[3-(hydroxymethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one

• ChemBase编号: 319506
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c12c(n(nc1CO)C)CCN(C2)C(=O)CCc1nn2c(c1)CNCC2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)CCc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C17H24N6O2/c1-21-16-4-6-22(10-14(16)15(11-24)20-21)17(25)3-2-12-8-13-9-18-5-7-23(13)19-12/h8,18,24H,2-7,9-11H2,1H3
• InChIKey: IBCRACPWKWQMJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• 别名: {1-methyl-5-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.974799
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6101284
• LogD (pH = 7.4): -1.9362966
• Log P: -1.4977832
• 摩尔折射率: 116.3255 cm^3
• 极化性: 35.557594 Å^3
• 极化表面积: 88.21 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: 5
• 质子供体: 2
• Log P: -2.14
• LOG S: -1.19
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 4