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

• ChemBase编号: 363271
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)OCC)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C17H29N5O2/c1-3-22-15(13-20-9-5-6-10-20)18-19-16(22)14-7-11-21(12-8-14)17(23)24-4-2/h14H,3-13H2,1-2H3
• InChIKey: PSNHVRVTQXQUSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8410649
• LogD (pH = 7.4): 0.5501964
• Log P: 0.70785284
• 摩尔折射率: 95.0954 cm^3
• 极化性: 35.793922 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -1.91
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6