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

• ChemBase编号: 346857
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n12nc(cc1CNCCC2)CNC(=O)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H26N4O2/c1-25-18-8-6-15(7-9-18)4-2-5-19(24)21-13-16-12-17-14-20-10-3-11-23(17)22-16/h6-9,12,20H,2-5,10-11,13-14H2,1H3,(H,21,24)
• InChIKey: IHENIOXMFHHNKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.207586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5257857
• LogD (pH = 7.4): 0.10270837
• Log P: 1.3597834
• 摩尔折射率: 108.7654 cm^3
• 极化性: 37.74009 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.35
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7