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

• ChemBase编号: 784759
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: c1(n(c(nn1)C1CCN(C(=O)OC)CC1)C)Cn1nccc1
• Canonical SMILES: COC(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C14H20N6O2/c1-18-12(10-20-7-3-6-15-20)16-17-13(18)11-4-8-19(9-5-11)14(21)22-2/h3,6-7,11H,4-5,8-10H2,1-2H3
• InChIKey: AFLFRZNXSWKVGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: methyl 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: methyl 4-[4-methyl-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): -0.2009141
• LogD (pH = 7.4): -0.20062779
• Log P: -0.20062414
• 摩尔折射率: 93.0305 cm^3
• 极化性: 30.325762 Å^3
• 极化表面积: 78.07 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: 5
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.58
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 4