N-[3-chloro-4-(1H-imidazol-1-yl)phenyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 693581
• 分子式: C18H19ClN6O
• 平均质量: 370.83606
• 单一同位素质量: 370.13088694
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1cc(c(n2cncc2)cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)n1cncc1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H19ClN6O/c19-16-10-13(1-3-17(16)24-7-5-21-12-24)22-18(26)4-2-14-9-15-11-20-6-8-25(15)23-14/h1,3,5,7,9-10,12,20H,2,4,6,8,11H2,(H,22,26)
• InChIKey: NWWAIOXYCLXDOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-chloro-4-(1H-imidazol-1-yl)phenyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-[3-chloro-4-(imidazol-1-yl)phenyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-[3-chloro-4-(1H-imidazol-1-yl)phenyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.108016
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1195633
• LogD (pH = 7.4): 0.9954184
• Log P: 1.4656749
• 摩尔折射率: 122.6332 cm^3
• 极化性: 38.66154 Å^3
• 极化表面积: 76.77 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: 2
• Log P: 0.85
• LOG S: -2.63
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5