3-[5-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-(propan-2-yl)propanamide

• ChemBase编号: 738349
• 分子式: C18H25ClN6O2
• 平均质量: 392.8831
• 单一同位素质量: 392.17275175
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N1Cc2n(nc(c2)CCC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1n(C)nc(c1Cl)C)C
• InChI: InChI=1S/C18H25ClN6O2/c1-11(2)20-15(26)6-5-13-9-14-10-24(7-8-25(14)22-13)18(27)17-16(19)12(3)21-23(17)4/h9,11H,5-8,10H2,1-4H3,(H,20,26)
• InChIKey: FNFDXHNLUGAMBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-[5-(4-chloro-2,5-dimethylpyrazole-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-isopropylpropanamide
• 别名: 3-{5-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}-N-isopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.2829895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40160245
• LogD (pH = 7.4): 0.40167207
• Log P: 0.40167296
• 摩尔折射率: 125.9026 cm^3
• 极化性: 38.960716 Å^3
• 极化表面积: 85.05 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: -0.63
• LOG S: -2.84
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5