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

• ChemBase编号: 361310
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c12n(nc(c1)CNC(=O)c1c(OC)cccc1C)CCCN(C2)CC(C)C
• Canonical SMILES: COc1cccc(c1C(=O)NCc1cc2n(n1)CCCN(C2)CC(C)C)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)13-24-9-6-10-25-18(14-24)11-17(23-25)12-22-21(26)20-16(3)7-5-8-19(20)27-4/h5,7-8,11,15H,6,9-10,12-14H2,1-4H3,(H,22,26)
• InChIKey: VXXMQNPNDWZRGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}benzamide
• IUPAC传统名: 2-methoxy-6-methyl-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}benzamide
• 别名: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methoxy-6-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.304383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23356515
• LogD (pH = 7.4): 1.5198343
• Log P: 2.6312532
• 摩尔折射率: 119.5921 cm^3
• 极化性: 41.1317 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.07
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6