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

• ChemBase编号: 692994
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: c1(n(c(nn1)C1CCN(C(=O)OCCOC)CC1)CC)Cn1nccc1
• Canonical SMILES: COCCOC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C17H26N6O3/c1-3-23-15(13-22-8-4-7-18-22)19-20-16(23)14-5-9-21(10-6-14)17(24)26-12-11-25-2/h4,7-8,14H,3,5-6,9-13H2,1-2H3
• InChIKey: XCEPTXPNRGUSPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: 2-methoxyethyl 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: 2-methoxyethyl 4-[4-ethyl-5-(1H-pyrazol-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): 0.1089269
• LogD (pH = 7.4): 0.109204754
• Log P: 0.1092083
• 摩尔折射率: 108.8226 cm^3
• 极化性: 36.54711 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.17
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 8