4-(5-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)morpholine

• ChemBase编号: 675521
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c1(nn2c(c1)CN(Cc1n[nH]c(c1)CC(C)C)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C20H30N6O2/c1-15(2)10-16-11-17(22-21-16)13-24-4-3-5-26-18(14-24)12-19(23-26)20(27)25-6-8-28-9-7-25/h11-12,15H,3-10,13-14H2,1-2H3,(H,21,22)
• InChIKey: XNWTTXZRWPWYAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)morpholine
• IUPAC传统名: 4-(5-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)morpholine
• 别名: 5-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-2-(morpholin-4-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 14.35451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8505093
• LogD (pH = 7.4): 1.1739129
• Log P: 1.1800814
• 摩尔折射率: 120.4534 cm^3
• 极化性: 40.941265 Å^3
• 极化表面积: 79.28 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.89
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 5