1-[(4-methoxyphenyl)methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 473463
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)N(Cc1[nH]ncc1)C
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)N(Cc1ccn[nH]1)C
• InChI: InChI=1S/C16H18N6O2/c1-21(10-13-7-8-17-18-13)16(23)15-11-22(20-19-15)9-12-3-5-14(24-2)6-4-12/h3-8,11H,9-10H2,1-2H3,(H,17,18)
• InChIKey: HHUBIDCLAFRZNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-N-methyl-N-(2H-pyrazol-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-methoxybenzyl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.973775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2193873
• LogD (pH = 7.4): 1.2195299
• Log P: 1.2195328
• 摩尔折射率: 101.0715 cm^3
• 极化性: 33.09813 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.37
• LOG S: -3.12
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 5