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

• ChemBase编号: 495823
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c12n(nc(c1)CNC(=O)c1c3c(ccn1)cccc3)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1nccc2c1cccc2)C
• InChI: InChI=1S/C22H27N5O/c1-16(2)14-26-10-5-11-27-19(15-26)12-18(25-27)13-24-22(28)21-20-7-4-3-6-17(20)8-9-23-21/h3-4,6-9,12,16H,5,10-11,13-15H2,1-2H3,(H,24,28)
• InChIKey: FLUDZKHQTWUWIQ-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}isoquinoline-1-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}isoquinoline-1-carboxamide
• 别名: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]isoquinoline-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.094592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43170255
• LogD (pH = 7.4): 1.3217385
• Log P: 2.4331577
• 摩尔折射率: 122.009 cm^3
• 极化性: 43.48144 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.02
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5