1-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]isoquinoline

• ChemBase编号: 420978
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nn2c(c1)CN(c1c3c(ccn1)cccc3)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)c1nccc2c1cccc2)N1CCOCC1
• InChI: InChI=1S/C21H23N5O2/c27-21(24-10-12-28-13-11-24)19-14-17-15-25(8-3-9-26(17)23-19)20-18-5-2-1-4-16(18)6-7-22-20/h1-2,4-7,14H,3,8-13,15H2
• InChIKey: DNKNVIJQLSKCOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]isoquinoline
• IUPAC传统名: 1-[2-(morpholine-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]isoquinoline
• 别名: 5-isoquinolin-1-yl-2-(morpholin-4-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.83643794
• LogD (pH = 7.4): 1.7999729
• Log P: 1.873663
• 摩尔折射率: 118.9576 cm^3
• 极化性: 41.19791 Å^3
• 极化表面积: 63.49 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: 1.75
• LOG S: -3.45
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 2