N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 314557
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N(Cc1c([nH]nc1C)C)C
• Canonical SMILES: O=C(N(Cc1c(C)n[nH]c1C)C)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C18H22N6O/c1-12-7-5-6-8-15(12)9-24-11-17(21-22-24)18(25)23(4)10-16-13(2)19-20-14(16)3/h5-8,11H,9-10H2,1-4H3,(H,19,20)
• InChIKey: KCGJUBRLYSVRHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.042647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2987378
• LogD (pH = 7.4): 2.3015203
• Log P: 2.3015559
• 摩尔折射率: 109.5132 cm^3
• 极化性: 35.838253 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -4.26
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5