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

• ChemBase编号: 610366
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(n(c(nn1)C1CCN(C(=O)OC)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: COC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C16H22N6O2/c1-24-16(23)20-9-5-12(6-10-20)15-19-18-14(22(15)13-3-4-13)11-21-8-2-7-17-21/h2,7-8,12-13H,3-6,9-11H2,1H3
• InChIKey: ZGQVPHTTYLZHQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: methyl 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: methyl 4-[4-cyclopropyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26466846
• LogD (pH = 7.4): 0.26493695
• Log P: 0.26494038
• 摩尔折射率: 100.2417 cm^3
• 极化性: 33.271175 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.19
• LOG S: -2.76
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5