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

• ChemBase编号: 669684
• 分子式: C16H22ClN7O2
• 平均质量: 379.84458
• 单一同位素质量: 379.15235066
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1n(C)nc(c1Cl)C)N(C)C
• InChI: InChI=1S/C16H22ClN7O2/c1-10-13(17)14(22(4)19-10)15(25)18-8-11-7-12-9-23(16(26)21(2)3)5-6-24(12)20-11/h7H,5-6,8-9H2,1-4H3,(H,18,25)
• InChIKey: NMMBIYWFFMORGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2,5-dimethylpyrazole-3-carboxamide
• 别名: 2-({[(4-chloro-1,3-dimethyl-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: 13.172696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.604834
• LogD (pH = 7.4): -0.60478413
• Log P: -0.6047828
• 摩尔折射率: 120.3966 cm^3
• 极化性: 36.465515 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: -0.81
• LOG S: -2.59
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 3