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

• ChemBase编号: 526672
• 分子式: C16H26N6
• 平均质量: 302.41784
• 单一同位素质量: 302.22189486
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCC)CC)Cn1nccc1
• Canonical SMILES: CCCN1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C16H26N6/c1-3-9-20-11-6-14(7-12-20)16-19-18-15(22(16)4-2)13-21-10-5-8-17-21/h5,8,10,14H,3-4,6-7,9,11-13H2,1-2H3
• InChIKey: CJNMVKYJDOEHJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.044002
• LogD (pH = 7.4): -0.48232317
• Log P: 1.1893287
• 摩尔折射率: 101.1569 cm^3
• 极化性: 33.480286 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.04
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6