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

• ChemBase编号: 641721
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(c2n(c3cc4c(c[nH]c4cc3)C(=O)N)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: NC(=O)c1c[nH]c2c1cc(cc2)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H19N7O/c20-18(27)15-11-23-16-3-2-12(8-14(15)16)25-7-5-22-19(25)17-9-13-10-21-4-1-6-26(13)24-17/h2-3,5,7-9,11,21,23H,1,4,6,10H2,(H2,20,27)
• InChIKey: BBHMCHYIRGCQIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.236688
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.146845
• LogD (pH = 7.4): -0.55675393
• Log P: 0.891078
• 摩尔折射率: 133.8262 cm^3
• 极化性: 40.627434 Å^3
• 极化表面积: 106.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.15
• LOG S: -3.27
• 极化表面积: 106.55 Å^2
• 可自由旋转的化学键: 3