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

• ChemBase编号: 563765
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(n(c(nn1)C1CN(C(=O)c2cnc(cc2)C)CCC1)C)Cn1nccc1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C19H23N7O/c1-14-6-7-15(11-20-14)19(27)25-9-3-5-16(12-25)18-23-22-17(24(18)2)13-26-10-4-8-21-26/h4,6-8,10-11,16H,3,5,9,12-13H2,1-2H3
• InChIKey: XRUCELQIPQRJLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-methyl-5-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
• 别名: 2-methyl-5-({3-[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): 0.07487982
• LogD (pH = 7.4): 0.10348649
• Log P: 0.10386436
• 摩尔折射率: 114.358 cm^3
• 极化性: 37.98714 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: -0.22
• LOG S: -2.99
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4