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

• ChemBase编号: 518149
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1ccc(N2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCCC1)NCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C20H27N5O/c26-20(16-5-7-18(8-6-16)24-10-2-1-3-11-24)22-14-17-13-19-15-21-9-4-12-25(19)23-17/h5-8,13,21H,1-4,9-12,14-15H2,(H,22,26)
• InChIKey: MPTNCYNUSBYPST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide
• IUPAC传统名: 4-(piperidin-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide
• 别名: 4-piperidin-1-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: 15.493095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2944429
• LogD (pH = 7.4): 0.34930244
• Log P: 1.606562
• 摩尔折射率: 115.6194 cm^3
• 极化性: 39.097744 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.06
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4