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

• ChemBase编号: 782626
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1ccc(c2nc[nH]n2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cn1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H19N7O/c25-17(13-4-2-12(3-5-13)16-20-11-21-22-16)19-9-14-8-15-10-18-6-1-7-24(15)23-14/h2-5,8,11,18H,1,6-7,9-10H2,(H,19,25)(H,20,21,22)
• InChIKey: PQXJQBWYYUIVLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.507407
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4334335
• LogD (pH = 7.4): -0.7581373
• Log P: 0.21712346
• 摩尔折射率: 117.3214 cm^3
• 极化性: 35.688644 Å^3
• 极化表面积: 100.52 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: 5
• 质子供体: 3
• Log P: 0.35
• LOG S: -3.27
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 4