2,2-dimethylpropyl 4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

• ChemBase编号: 816427
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: c1(n(c(nn1)C1CCN(C(=O)OCC(C)(C)C)CC1)C)Cn1ncnc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1ncnc1)OCC(C)(C)C
• InChI: InChI=1S/C17H27N7O2/c1-17(2,3)10-26-16(25)23-7-5-13(6-8-23)15-21-20-14(22(15)4)9-24-12-18-11-19-24/h11-13H,5-10H2,1-4H3
• InChIKey: UEYSUKPSTYYSMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl 4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: 2,2-dimethylpropyl 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: 2,2-dimethylpropyl 4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7347864
• LogD (pH = 7.4): 0.7351555
• Log P: 0.73516023
• 摩尔折射率: 110.3469 cm^3
• 极化性: 36.80262 Å^3
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.32
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 6