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

• ChemBase编号: 549588
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c12n(nc(c1)CNC(=O)CCc1cn(nc1)C)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C18H28N6O/c1-3-7-23-8-4-9-24-17(14-23)10-16(21-24)12-19-18(25)6-5-15-11-20-22(2)13-15/h10-11,13H,3-9,12,14H2,1-2H3,(H,19,25)
• InChIKey: PRFTWIYFXKZZQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• IUPAC传统名: 3-(1-methylpyrazol-4-yl)-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• 别名: 3-(1-methyl-1H-pyrazol-4-yl)-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.333775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1690946
• LogD (pH = 7.4): -0.43142632
• Log P: 0.7631244
• 摩尔折射率: 121.1719 cm^3
• 极化性: 37.479855 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.84
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7