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

• ChemBase编号: 701695
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c12n(nc(c1)CNC(=O)CCn1nccc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(CCn1cccn1)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C19H26N6O2/c26-18(6-11-24-9-2-7-21-24)20-13-16-12-17-14-23(8-3-10-25(17)22-16)19(27)15-4-1-5-15/h2,7,9,12,15H,1,3-6,8,10-11,13-14H2,(H,20,26)
• InChIKey: QFVYGSBVCWVIQP-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-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(pyrazol-1-yl)propanamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.975001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.03243121
• LogD (pH = 7.4): -0.032269813
• Log P: -0.032267652
• 摩尔折射率: 123.0461 cm^3
• 极化性: 38.468742 Å^3
• 极化表面积: 85.05 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: -0.63
• LOG S: -2.67
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6