3-[methyl({[5-(2-propylpyridine-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl})amino]propane-1,2-diol

• ChemBase编号: 688618
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c12n(nc(c1)CN(CC(O)CO)C)CCN(C(=O)c1cc(ncc1)CCC)C2
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1CCn2c(C1)cc(n2)CN(CC(CO)O)C
• InChI: InChI=1S/C20H29N5O3/c1-3-4-16-9-15(5-6-21-16)20(28)24-7-8-25-18(12-24)10-17(22-25)11-23(2)13-19(27)14-26/h5-6,9-10,19,26-27H,3-4,7-8,11-14H2,1-2H3
• InChIKey: QPRMHPAQZLANGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({[5-(2-propylpyridine-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl})amino]propane-1,2-diol
• IUPAC传统名: 3-[methyl({[5-(2-propylpyridine-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl})amino]propane-1,2-diol
• 别名: 3-(methyl{[5-(2-propylisonicotinoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}amino)-1,2-propanediol

理论计算性质

JChem

• Acid pKa: 13.997458
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3557302
• LogD (pH = 7.4): -0.15623118
• Log P: -0.066718444
• 摩尔折射率: 118.2921 cm^3
• 极化性: 40.900307 Å^3
• 极化表面积: 94.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.02
• LOG S: -2.46
• 极化表面积: 94.72 Å^2
• 可自由旋转的化学键: 8