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

• ChemBase编号: 617534
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: n1(c(nc(n1)C)c1cc(Cn2nccc2)ccc1)c1cc(ncc1)C
• Canonical SMILES: Cc1nn(c(n1)c1cccc(c1)Cn1cccn1)c1ccnc(c1)C
• InChI: InChI=1S/C19H18N6/c1-14-11-18(7-9-20-14)25-19(22-15(2)23-25)17-6-3-5-16(12-17)13-24-10-4-8-21-24/h3-12H,13H2,1-2H3
• InChIKey: CRXIUPLCRHGQMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4362085
• LogD (pH = 7.4): 2.2357426
• Log P: 2.9236033
• 摩尔折射率: 119.2704 cm^3
• 极化性: 37.593502 Å^3
• 极化表面积: 61.42 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: 3.06
• LOG S: -4.22
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4