5-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamido)-1H-indole-3-carboxamide

• ChemBase编号: 717022
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(c2c([nH]c1)ccc(c2)NC(=O)CCc1nn2c(c1)CNCCC2)C(=O)N
• Canonical SMILES: O=C(Nc1ccc2c(c1)c(c[nH]2)C(=O)N)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H22N6O2/c20-19(27)16-11-22-17-4-2-12(9-15(16)17)23-18(26)5-3-13-8-14-10-21-6-1-7-25(14)24-13/h2,4,8-9,11,21-22H,1,3,5-7,10H2,(H2,20,27)(H,23,26)
• InChIKey: GORXBKODFNEDEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamido)-1H-indole-3-carboxamide
• IUPAC传统名: 5-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamido)-1H-indole-3-carboxamide
• 别名: 5-{[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]amino}-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.453454
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.7880082
• LogD (pH = 7.4): -1.1665821
• Log P: 0.10782772
• 摩尔折射率: 114.9103 cm^3
• 极化性: 39.571877 Å^3
• 极化表面积: 117.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -1.06
• LOG S: -2.28
• 极化表面积: 117.83 Å^2
• 可自由旋转的化学键: 5