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

• ChemBase编号: 840782
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c12n(nc(c1)CNC(=O)C(Oc1ccccc1)CC)CCCN(C2)C(=O)C
• Canonical SMILES: CCC(C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C)Oc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-3-19(27-18-8-5-4-6-9-18)20(26)21-13-16-12-17-14-23(15(2)25)10-7-11-24(17)22-16/h4-6,8-9,12,19H,3,7,10-11,13-14H2,1-2H3,(H,21,26)
• InChIKey: JKJVEHIBAWUYFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.077668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0120816
• LogD (pH = 7.4): 1.0121089
• Log P: 1.01211
• 摩尔折射率: 112.9242 cm^3
• 极化性: 39.360214 Å^3
• 极化表面积: 76.46 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: 1.19
• LOG S: -2.92
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6