4-[5-(2-chloro-6-methylbenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]morpholine

• ChemBase编号: 630033
• 分子式: C19H21ClN4O3
• 平均质量: 388.84804
• 单一同位素质量: 388.13021823
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(Cl)cccc1C)CC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1cc2n(n1)CCN(C2)C(=O)c1c(C)cccc1Cl)N1CCOCC1
• InChI: InChI=1S/C19H21ClN4O3/c1-13-3-2-4-15(20)17(13)19(26)23-5-6-24-14(12-23)11-16(21-24)18(25)22-7-9-27-10-8-22/h2-4,11H,5-10,12H2,1H3
• InChIKey: QHWLRCPZGVSNMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-chloro-6-methylbenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]morpholine
• IUPAC传统名: 4-[5-(2-chloro-6-methylbenzoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]morpholine
• 别名: 5-(2-chloro-6-methylbenzoyl)-2-(morpholin-4-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.754855
• LogD (pH = 7.4): 1.754856
• Log P: 1.754856
• 摩尔折射率: 113.7746 cm^3
• 极化性: 38.26545 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.37
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2