1-tert-butyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1H-pyrrole-3-carboxamide

• ChemBase编号: 685525
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c12n(nc(c1)CNC(=O)c1cn(cc1)C(C)(C)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1ccn(c1)C(C)(C)C)C
• InChI: InChI=1S/C21H33N5O/c1-16(2)13-24-8-6-9-26-19(15-24)11-18(23-26)12-22-20(27)17-7-10-25(14-17)21(3,4)5/h7,10-11,14,16H,6,8-9,12-13,15H2,1-5H3,(H,22,27)
• InChIKey: LTAYBXHJTKEDIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1H-pyrrole-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrrole-3-carboxamide
• 别名: 1-tert-butyl-N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.672143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23179547
• LogD (pH = 7.4): 1.521604
• Log P: 2.633023
• 摩尔折射率: 121.5488 cm^3
• 极化性: 41.843586 Å^3
• 极化表面积: 55.09 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.04
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 6