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

• ChemBase编号: 743642
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1n(ccn1)C(C)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1nccn1C(C)C
• InChI: InChI=1S/C20H30N6O/c1-15(2)25-10-7-21-19(25)14-24-8-4-9-26-18(13-24)11-17(23-26)12-22-20(27)16-5-3-6-16/h7,10-11,15-16H,3-6,8-9,12-14H2,1-2H3,(H,22,27)
• InChIKey: SRDIGTBOYGPTOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
• IUPAC传统名: N-({5-[(1-isopropylimidazol-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[(1-isopropyl-1H-imidazol-2-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: 13.873169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17330931
• LogD (pH = 7.4): 0.99447685
• Log P: 1.077619
• 摩尔折射率: 116.6317 cm^3
• 极化性: 40.438683 Å^3
• 极化表面积: 67.98 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: 1
• Log P: 0.35
• LOG S: -3.51
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6