N-{[2-(butan-2-yloxy)phenyl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 690987
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCc1c(OC(CC)C)cccc1
• Canonical SMILES: CCC(Oc1ccccc1CNC(=O)CCc1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C21H30N4O2/c1-3-16(2)27-20-8-5-4-7-17(20)14-23-21(26)10-9-18-13-19-15-22-11-6-12-25(19)24-18/h4-5,7-8,13,16,22H,3,6,9-12,14-15H2,1-2H3,(H,23,26)
• InChIKey: NHPVDCZGJGTFGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(butan-2-yloxy)phenyl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-{[2-(sec-butoxy)phenyl]methyl}propanamide
• 别名: N-(2-sec-butoxybenzyl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.485469
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8922719
• LogD (pH = 7.4): 0.7291541
• Log P: 2.0035641
• 摩尔折射率: 117.9542 cm^3
• 极化性: 41.422127 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.33
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 8