N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-methyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 750163
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c12n(nc(c1)CNC(=O)c1c([nH]cc1)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1cc[nH]c1C)N(C)C
• InChI: InChI=1S/C16H22N6O2/c1-11-14(4-5-17-11)15(23)18-9-12-8-13-10-21(16(24)20(2)3)6-7-22(13)19-12/h4-5,8,17H,6-7,9-10H2,1-3H3,(H,18,23)
• InChIKey: GKYRCXKBBAFUBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-methyl-1H-pyrrole-3-carboxamide
• 别名: N,N-dimethyl-2-({[(2-methyl-1H-pyrrol-3-yl)carbonyl]amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0184145
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.40864113
• LogD (pH = 7.4): -0.4086139
• Log P: -0.40861344
• 摩尔折射率: 102.1279 cm^3
• 极化性: 33.59306 Å^3
• 极化表面积: 86.26 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: 3
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.45
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 3