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

• ChemBase编号: 404835
• 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)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C21H32N6O/c1-2-3-8-20-22-13-18(24-20)14-26-9-5-10-27-19(15-26)11-17(25-27)12-23-21(28)16-6-4-7-16/h11,13,16H,2-10,12,14-15H2,1H3,(H,22,24)(H,23,28)
• InChIKey: OIIBDBDUMDYGLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2-butyl-1H-imidazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({5-[(2-butyl-1H-imidazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[(2-butyl-1H-imidazol-4-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: 13.204944
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.034942172
• LogD (pH = 7.4): 1.6048421
• Log P: 1.8016033
• 摩尔折射率: 120.988 cm^3
• 极化性: 42.28101 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.31
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 8