1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[3-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole

• ChemBase编号: 582962
• 分子式: C16H15N7
• 平均质量: 305.3372
• 单一同位素质量: 305.13889352
• SMILES: n1nc(cn1Cc1n[nH]c(c1)C)c1cc(n2nccc2)ccc1
• Canonical SMILES: Cc1[nH]nc(c1)Cn1nnc(c1)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H15N7/c1-12-8-14(19-18-12)10-22-11-16(20-21-22)13-4-2-5-15(9-13)23-7-3-6-17-23/h2-9,11H,10H2,1H3,(H,18,19)
• InChIKey: BDCUPTTUJBPEAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.998126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4480484
• LogD (pH = 7.4): 2.4488049
• Log P: 2.4488146
• 摩尔折射率: 99.3718 cm^3
• 极化性: 34.220585 Å^3
• 极化表面积: 77.21 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: 1
• Log P: 1.6
• LOG S: -2.79
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 4