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

• ChemBase编号: 668036
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: c1(n(c(nn1)C1CN(C(=O)c2cc(F)ccc2)CCC1)C)Cn1nccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C19H21FN6O/c1-24-17(13-26-10-4-8-21-26)22-23-18(24)15-6-3-9-25(12-15)19(27)14-5-2-7-16(20)11-14/h2,4-5,7-8,10-11,15H,3,6,9,12-13H2,1H3
• InChIKey: WXOIZWAILJTXQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3325847
• LogD (pH = 7.4): 1.332865
• Log P: 1.3328686
• 摩尔折射率: 112.1398 cm^3
• 极化性: 36.809803 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.52
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4