6-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one

• ChemBase编号: 522964
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N1CCc2c(=O)[nH][nH]c2CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCc2c(CC1)[nH][nH]c2=O
• InChI: InChI=1S/C16H23N7O2/c17-10-1-3-11(4-2-10)23-9-14(19-21-23)16(25)22-7-5-12-13(6-8-22)18-20-15(12)24/h9-11H,1-8,17H2,(H2,18,20,24)/t10-,11+
• InChIKey: KOPZIQSYWKICLA-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• IUPAC传统名: 6-{1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carbonyl}-1H,2H,4H,5H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• 别名: 6-{[1-(cis-4-aminocyclohexyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.798959
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.168715
• LogD (pH = 7.4): -3.8603954
• Log P: -1.775375
• 摩尔折射率: 114.3934 cm^3
• 极化性: 34.49142 Å^3
• 极化表面积: 118.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.37
• LOG S: -1.86
• 极化表面积: 125.69 Å^2
• 可自由旋转的化学键: 2