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

• ChemBase编号: 576076
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1(c(nnc1C1CCN(C(=O)OCC)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C17H24N6O2/c1-2-25-17(24)22-8-5-13(6-9-22)16-20-19-15(23(16)14-3-4-14)11-21-10-7-18-12-21/h7,10,12-14H,2-6,8-9,11H2,1H3
• InChIKey: HHTPLEMTKDJRRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[4-cyclopropyl-5-(1H-imidazol-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): -0.2263604
• LogD (pH = 7.4): 0.23838544
• Log P: 0.29909432
• 摩尔折射率: 93.9384 cm^3
• 极化性: 35.10828 Å^3
• 极化表面积: 78.07 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: -0.03
• LOG S: -3.0
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6