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

• ChemBase编号: 504271
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c12n(nc(c1)CNC(=O)Cn1ncc3c1cccc3)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(Cn1ncc2c1cccc2)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C19H23N7O2/c1-23(2)19(28)24-7-8-25-16(12-24)9-15(22-25)11-20-18(27)13-26-17-6-4-3-5-14(17)10-21-26/h3-6,9-10H,7-8,11-13H2,1-2H3,(H,20,27)
• InChIKey: CEYYUEIYSXJQBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.356144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42095938
• LogD (pH = 7.4): -0.42092144
• Log P: -0.42092055
• 摩尔折射率: 126.2789 cm^3
• 极化性: 40.440575 Å^3
• 极化表面积: 88.29 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: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.26
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 4