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

• ChemBase编号: 849080
• 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)c2cc3n(nnn3)cc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1ccn2c(c1)nnn2)C
• InChI: InChI=1S/C17H23N9O/c1-23(2)11-15-18-20-16(24(15)3)13-5-4-7-25(10-13)17(27)12-6-8-26-14(9-12)19-21-22-26/h6,8-9,13H,4-5,7,10-11H2,1-3H3
• InChIKey: NXZVXJXXOSINLX-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-7-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-7-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-7-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: 37.251858 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