N-cyclopropyl-5-(1H-indazole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 616081
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1Cc2n(nc(c2)C(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C(=O)c1n[nH]c2c1cccc2)NC1CC1
• InChI: InChI=1S/C19H20N6O2/c26-18(20-12-6-7-12)16-10-13-11-24(8-3-9-25(13)23-16)19(27)17-14-4-1-2-5-15(14)21-22-17/h1-2,4-5,10,12H,3,6-9,11H2,(H,20,26)(H,21,22)
• InChIKey: FKFZHNWLWNPGFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(1H-indazole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(1H-indazole-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-cyclopropyl-5-(1H-indazol-3-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.191532
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8666409
• LogD (pH = 7.4): 0.8659666
• Log P: 0.86665076
• 摩尔折射率: 111.6771 cm^3
• 极化性: 38.172474 Å^3
• 极化表面积: 95.91 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: 2
• Log P: 0.86
• LOG S: -2.6
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 3