6-{1-[2-(piperidin-2-yl)ethyl]-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: 784577
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N1CCc2c(=O)[nH][nH]c2CC1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)N1CCc2c(CC1)[nH][nH]c2=O
• InChI: InChI=1S/C17H25N7O2/c25-16-13-5-8-23(9-6-14(13)19-21-16)17(26)15-11-24(22-20-15)10-4-12-3-1-2-7-18-12/h11-12,18H,1-10H2,(H2,19,21,25)
• InChIKey: QAEXGNIYMOCZIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[2-(piperidin-2-yl)ethyl]-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-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carbonyl}-1H,2H,4H,5H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• 别名: 6-{[1-(2-piperidin-2-ylethyl)-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: 10.787022
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.073839
• LogD (pH = 7.4): -3.642461
• Log P: -1.4720805
• 摩尔折射率: 119.4542 cm^3
• 极化性: 36.321278 Å^3
• 极化表面积: 104.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.81
• LOG S: -2.44
• 极化表面积: 111.7 Å^2
• 可自由旋转的化学键: 4