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

• ChemBase编号: 435697
• 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)c1cc3ncn(c3cc1)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)ncn2C)N(C)C
• InChI: InChI=1S/C19H23N7O2/c1-23(2)19(28)25-6-7-26-15(11-25)9-14(22-26)10-20-18(27)13-4-5-17-16(8-13)21-12-24(17)3/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,20,27)
• InChIKey: PPOIGVCVZIBVCS-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}-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N,N-dimethyl-2-({[(1-methyl-1H-benzimidazol-5-yl)carbonyl]amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.448058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25096023
• LogD (pH = 7.4): -0.17914519
• Log P: -0.17812462
• 摩尔折射率: 116.0266 cm^3
• 极化性: 40.15566 Å^3
• 极化表面积: 88.29 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: 4
• 质子供体: 1
• Log P: -0.32
• LOG S: -3.02
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 3