dimethyl({[4-methyl-5-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methyl})amine

• ChemBase编号: 382612
• 分子式: C17H23N9O
• 平均质量: 369.42422
• 单一同位素质量: 369.2025564
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2cn3c(nnn3)cc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1ccc2n(c1)nnn2)C
• InChI: InChI=1S/C17H23N9O/c1-23(2)11-15-18-20-16(24(15)3)12-5-4-8-25(9-12)17(27)13-6-7-14-19-21-22-26(14)10-13/h6-7,10,12H,4-5,8-9,11H2,1-3H3
• InChIKey: OHBXDSFMGORTIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[4-methyl-5-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methyl})amine
• IUPAC传统名: dimethyl({[4-methyl-5-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-3-yl)-1,2,4-triazol-3-yl]methyl})amine
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.2287364
• LogD (pH = 7.4): -0.24227
• Log P: -0.19108301
• 摩尔折射率: 115.0429 cm^3
• 极化性: 37.24983 Å^3
• 极化表面积: 97.34 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: 7
• 质子供体: 0
• Log P: -1.52
• LOG S: -1.91
• 极化表面积: 97.34 Å^2
• 可自由旋转的化学键: 4