{[4-ethyl-5-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}dimethylamine

• ChemBase编号: 754604
• 分子式: C18H25N9O
• 平均质量: 383.4508
• 单一同位素质量: 383.21820647
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc3n(nnn3)cc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccn2c(c1)nnn2)CN(C)C
• InChI: InChI=1S/C18H25N9O/c1-4-26-16(12-24(2)3)19-21-17(26)13-5-8-25(9-6-13)18(28)14-7-10-27-15(11-14)20-22-23-27/h7,10-11,13H,4-6,8-9,12H2,1-3H3
• InChIKey: LIHQBVZBPLVYDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-ethyl-5-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}dimethylamine
• IUPAC传统名: {[4-ethyl-5-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidin-4-yl)-1,2,4-triazol-3-yl]methyl}dimethylamine
• 别名: ({4-ethyl-5-[1-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0247754
• LogD (pH = 7.4): -0.04099488
• Log P: 0.009817476
• 摩尔折射率: 119.9455 cm^3
• 极化性: 39.083538 Å^3
• 极化表面积: 97.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.03
• LOG S: -2.43
• 极化表面积: 97.34 Å^2
• 可自由旋转的化学键: 5