N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 405500
• 分子式: C18H21ClN6O
• 平均质量: 372.85194
• 单一同位素质量: 372.146537
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H21ClN6O/c1-18(2,3)16-8-13(21-23-16)9-20-17(26)15-11-25(24-22-15)10-12-6-4-5-7-14(12)19/h4-8,11H,9-10H2,1-3H3,(H,20,26)(H,21,23)
• InChIKey: CAGTWVBMDCHNQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-(2-chlorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.541683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3839831
• LogD (pH = 7.4): 3.3840716
• Log P: 3.384101
• 摩尔折射率: 112.6601 cm^3
• 极化性: 37.891586 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.86
• LOG S: -5.42
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6