N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(4H-1,2,4-triazol-4-yl)propanamide

• ChemBase编号: 526487
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c12n(nc(c1)CNC(=O)CCn1cnnc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(CCn1cnnc1)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C18H25N7O2/c26-17(5-8-23-12-20-21-13-23)19-10-15-9-16-11-24(6-2-7-25(16)22-15)18(27)14-3-1-4-14/h9,12-14H,1-8,10-11H2,(H,19,26)
• InChIKey: NWBBPCNMSURMQG-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)-3-(4H-1,2,4-triazol-4-yl)propanamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(1,2,4-triazol-4-yl)propanamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-(4H-1,2,4-triazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.877439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3156775
• LogD (pH = 7.4): -1.3153772
• Log P: -1.3153733
• 摩尔折射率: 112.2104 cm^3
• 极化性: 37.626575 Å^3
• 极化表面积: 97.94 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: 5
• 质子供体: 1
• Log P: -1.67
• LOG S: -1.79
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 6