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

• ChemBase编号: 392680
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c12n(nc(c1)CNC(=O)c1cc3oc(nc3cc1)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)oc(n2)C)N(C)C
• InChI: InChI=1S/C19H22N6O3/c1-12-21-16-5-4-13(8-17(16)28-12)18(26)20-10-14-9-15-11-24(19(27)23(2)3)6-7-25(15)22-14/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,20,26)
• InChIKey: WEACRJLSGAGGTD-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-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-methyl-1,3-benzoxazole-6-carboxamide
• 别名: N,N-dimethyl-2-({[(2-methyl-1,3-benzoxazol-6-yl)carbonyl]amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.255012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21840812
• LogD (pH = 7.4): -0.21837503
• Log P: -0.21837455
• 摩尔折射率: 113.3252 cm^3
• 极化性: 39.358646 Å^3
• 极化表面积: 96.5 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: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.35
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 3