3-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 835612
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cnccc2)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1cccnc1)Cn1cccn1
• InChI: InChI=1S/C18H21N7O/c1-23-16(13-25-9-3-8-20-25)21-22-17(23)14-5-10-24(11-6-14)18(26)15-4-2-7-19-12-15/h2-4,7-9,12,14H,5-6,10-11,13H2,1H3
• InChIKey: UVNKIVABBAVSPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.18864934
• LogD (pH = 7.4): -0.18347962
• Log P: -0.18341327
• 摩尔折射率: 109.9205 cm^3
• 极化性: 36.226604 Å^3
• 极化表面积: 81.73 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: -0.73
• LOG S: -2.45
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4