4-(1H-pyrazol-3-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide

• ChemBase编号: 349845
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H20N6O/c25-18(14-4-2-13(3-5-14)17-6-8-21-22-17)20-11-15-10-16-12-19-7-1-9-24(16)23-15/h2-6,8,10,19H,1,7,9,11-12H2,(H,20,25)(H,21,22)
• InChIKey: ZEEOINXUKXBVRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.249751
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9002982
• LogD (pH = 7.4): -0.27165183
• Log P: 0.98541164
• 摩尔折射率: 107.5004 cm^3
• 极化性: 37.236298 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: 0.32
• LOG S: -3.24
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4