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

• ChemBase编号: 822082
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: c12n(nc(c1)CNC(=O)C(OC(C)C)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(OC(C(=O)NCc1cc2n(n1)CCCN(C2)CC(C)C)C)C
• InChI: InChI=1S/C18H32N4O2/c1-13(2)11-21-7-6-8-22-17(12-21)9-16(20-22)10-19-18(23)15(5)24-14(3)4/h9,13-15H,6-8,10-12H2,1-5H3,(H,19,23)
• InChIKey: GPGNGRBCYHLGCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.64

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.491168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.275466
• LogD (pH = 7.4): 0.4779325
• Log P: 1.5893544
• 摩尔折射率: 107.5319 cm^3
• 极化性: 37.37301 Å^3
• 极化表面积: 59.39 Å^2