5-ethyl-1'-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 648120
• 分子式: C17H22N10O
• 平均质量: 382.42298
• 单一同位素质量: 382.19780537
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1c[nH]nc1n1cnnn1)nc[nH]2
• InChI: InChI=1S/C17H22N10O/c1-2-26-6-3-13-14(19-10-18-13)17(26)4-7-25(8-5-17)16(28)12-9-20-22-15(12)27-11-21-23-24-27/h9-11H,2-8H2,1H3,(H,18,19)(H,20,22)
• InChIKey: XDRVUKUBWPZDLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.674865
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.6512434
• LogD (pH = 7.4): -1.1940964
• Log P: -0.7622715
• 摩尔折射率: 106.4478 cm^3
• 极化性: 37.711555 Å^3
• 极化表面积: 124.51 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: 7
• 质子供体: 2
• Log P: -1.47
• LOG S: -2.04
• 极化表面积: 124.51 Å^2
• 可自由旋转的化学键: 3