N,N-dimethyl-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 517030
• 分子式: C16H22N8O2
• 平均质量: 358.39828
• 单一同位素质量: 358.18657198
• SMILES: c1(c2CN(C(=O)C3c4n(nnn4)CCCC3)CCc2[nH]n1)C(=O)N(C)C
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N1CCc2c(C1)c(n[nH]2)C(=O)N(C)C
• InChI: InChI=1S/C16H22N8O2/c1-22(2)16(26)13-11-9-23(8-6-12(11)17-18-13)15(25)10-5-3-4-7-24-14(10)19-20-21-24/h10H,3-9H2,1-2H3,(H,17,18)
• InChIKey: FJXZPMAFORMXOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N,N-dimethyl-5-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.317198
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5893143
• LogD (pH = 7.4): -0.5898192
• Log P: -0.58930683
• 摩尔折射率: 108.0772 cm^3
• 极化性: 34.698406 Å^3
• 极化表面积: 112.9 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: 6
• 质子供体: 1
• Log P: -2.72
• LOG S: -0.8
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 2