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

• ChemBase编号: 711884
• 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)CCC
• Canonical SMILES: CCCn1ccnc1CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C20H30N6O/c1-2-8-25-11-7-21-19(25)15-24-9-4-10-26-18(14-24)12-17(23-26)13-22-20(27)16-5-3-6-16/h7,11-12,16H,2-6,8-10,13-15H2,1H3,(H,22,27)
• InChIKey: IGQUIWBGYTVSIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(1-propyl-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-propylimidazol-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[(1-propyl-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: 13.874667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.060104392
• LogD (pH = 7.4): 1.1015058
• Log P: 1.1835663
• 摩尔折射率: 116.7369 cm^3
• 极化性: 40.438885 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.36
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7