3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)propanamide

• ChemBase编号: 724292
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NC1Cc2c([nH]nc2)CC1
• Canonical SMILES: O=C(NC1CCc2c(C1)cn[nH]2)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H24N6O/c24-17(20-13-2-4-16-12(8-13)10-19-21-16)5-3-14-9-15-11-18-6-1-7-23(15)22-14/h9-10,13,18H,1-8,11H2,(H,19,21)(H,20,24)
• InChIKey: QGAJVCSZYCDBPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)propanamide
• 别名: N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.314963
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1294575
• LogD (pH = 7.4): -1.5079187
• Log P: -0.23350678
• 摩尔折射率: 103.8543 cm^3
• 极化性: 34.997063 Å^3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.09
• LOG S: -2.83
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4