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

• ChemBase编号: 585409
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c12n(nc(c1)CNC(=O)N1CCCC1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)N1CCCC1)C1CCC1
• InChI: InChI=1S/C18H27N5O2/c24-17(14-5-3-6-14)22-9-4-10-23-16(13-22)11-15(20-23)12-19-18(25)21-7-1-2-8-21/h11,14H,1-10,12-13H2,(H,19,25)
• InChIKey: KKHBGDPEQYOFPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrrolidine-1-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.818775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14786015
• LogD (pH = 7.4): 0.1478884
• Log P: 0.14788878
• 摩尔折射率: 105.9555 cm^3
• 极化性: 36.153545 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.07
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3