2-{[2-(2,3-dihydro-1H-indol-1-yl)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 511117
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c12n(nc(c1)CNC(=O)CN1c3c(CC1)cccc3)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CN1CCc2c1cccc2)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C20H26N6O2/c1-23(2)20(28)25-9-10-26-17(13-25)11-16(22-26)12-21-19(27)14-24-8-7-15-5-3-4-6-18(15)24/h3-6,11H,7-10,12-14H2,1-2H3,(H,21,27)
• InChIKey: WRQUMUSCWKIJRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2,3-dihydro-1H-indol-1-yl)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[2-(2,3-dihydroindol-1-yl)acetamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[(2,3-dihydro-1H-indol-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: 13.718435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2802462
• LogD (pH = 7.4): 0.28027335
• Log P: 0.28027388
• 摩尔折射率: 118.786 cm^3
• 极化性: 40.161392 Å^3
• 极化表面积: 73.71 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: 3
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.26
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 4