2-{[(2,2-dimethyloxan-4-yl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 752288
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c12n(nc(c1)CNC(=O)C1CC(OCC1)(C)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H29N5O3/c1-18(2)10-13(5-8-26-18)16(24)19-11-14-9-15-12-22(17(25)21(3)4)6-7-23(15)20-14/h9,13H,5-8,10-12H2,1-4H3,(H,19,24)
• InChIKey: XIQSXZYOSZQGFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2,2-dimethyloxan-4-yl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[(2,2-dimethyloxan-4-yl)formamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-({[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.180613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42410365
• LogD (pH = 7.4): -0.42407623
• Log P: -0.4240758
• 摩尔折射率: 109.3566 cm^3
• 极化性: 37.59384 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.68
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3