3-{5-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-cyclopropylpropanamide

• ChemBase编号: 787309
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)Cc1cn(c(c1)C#N)C
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCCn2c(C1)cc(n2)CCC(=O)NC1CC1
• InChI: InChI=1S/C20H26N6O/c1-24-12-15(9-18(24)11-21)13-25-7-2-8-26-19(14-25)10-17(23-26)5-6-20(27)22-16-3-4-16/h9-10,12,16H,2-8,13-14H2,1H3,(H,22,27)
• InChIKey: CQGGEDCLUMSFRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.45243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1063416
• LogD (pH = 7.4): 0.48999292
• Log P: 0.7936001
• 摩尔折射率: 115.5601 cm^3
• 极化性: 39.48532 Å^3
• 极化表面积: 78.88 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: -0.69
• LOG S: -2.86
• 极化表面积: 78.88 Å^2
• 可自由旋转的化学键: 6