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

• ChemBase编号: 784970
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1[nH]nc(c1)C(C)C)N(C)C
• InChI: InChI=1S/C17H25N7O2/c1-11(2)14-8-15(20-19-14)16(25)18-9-12-7-13-10-23(17(26)22(3)4)5-6-24(13)21-12/h7-8,11H,5-6,9-10H2,1-4H3,(H,18,25)(H,19,20)
• InChIKey: KVAYMHBJYKQSER-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}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5-isopropyl-2H-pyrazole-3-carboxamide
• 别名: 2-({[(3-isopropyl-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: 9.745712
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08913701
• LogD (pH = 7.4): -0.09088998
• Log P: -0.088981465
• 摩尔折射率: 109.5772 cm^3
• 极化性: 36.39279 Å^3
• 极化表面积: 99.15 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: 4
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.58
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 4