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

• ChemBase编号: 707473
• 分子式: C19H29N7O2
• 平均质量: 387.47926
• 单一同位素质量: 387.2382732
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C)C)C
• InChI: InChI=1S/C19H29N7O2/c1-13(2)8-14-10-17(24(5)21-14)18(27)20-11-15-9-16-12-25(19(28)23(3)4)6-7-26(16)22-15/h9-10,13H,6-8,11-12H2,1-5H3,(H,20,27)
• InChIKey: AHUWWCNPGYVDBW-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-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 2-({[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.241681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22318132
• LogD (pH = 7.4): 0.22329459
• Log P: 0.22329608
• 摩尔折射率: 129.3683 cm^3
• 极化性: 39.97906 Å^3
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.4
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 5