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

• ChemBase编号: 357948
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C21H29N5O/c1-2-16-7-8-18(22-12-16)14-25-9-4-10-26-20(15-25)11-19(24-26)13-23-21(27)17-5-3-6-17/h7-8,11-12,17H,2-6,9-10,13-15H2,1H3,(H,23,27)
• InChIKey: NUYDTNPKJCUWJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(5-ethylpyridin-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-[(5-ethylpyridin-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[(5-ethylpyridin-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: 13.942341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41552106
• LogD (pH = 7.4): 1.7964934
• Log P: 1.947653
• 摩尔折射率: 117.2489 cm^3
• 极化性: 40.882137 Å^3
• 极化表面积: 63.05 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: 0.5
• LOG S: -1.01
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6