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

• ChemBase编号: 438619
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H28N4O/c29-24(20-7-3-8-20)25-15-22-14-23-17-27(11-4-12-28(23)26-22)16-18-9-10-19-5-1-2-6-21(19)13-18/h1-2,5-6,9-10,13-14,20H,3-4,7-8,11-12,15-17H2,(H,25,29)
• InChIKey: KZSYINUYSMPVFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.24931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1461885
• LogD (pH = 7.4): 2.7740598
• Log P: 3.1153402
• 摩尔折射率: 126.736 cm^3
• 极化性: 45.7155 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.94
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5