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

• ChemBase编号: 860950
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C21H32N6O/c1-21(2,3)19-11-17(23-24-19)13-26-8-5-9-27-18(14-26)10-16(25-27)12-22-20(28)15-6-4-7-15/h10-11,15H,4-9,12-14H2,1-3H3,(H,22,28)(H,23,24)
• InChIKey: GAZQHLVSLJFUDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6095295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6070039
• LogD (pH = 7.4): 1.8679428
• Log P: 1.9765768
• 摩尔折射率: 121.9944 cm^3
• 极化性: 42.272522 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 0.78
• LOG S: -2.67
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6