1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 618024
• 分子式: C18H20ClFN6O
• 平均质量: 390.8424032
• 单一同位素质量: 390.13711519
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1nnn(c1)Cc1c(cc(cc1)F)Cl)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C18H20ClFN6O/c1-11-15(12(2)25(4)22-11)9-24(3)18(27)17-10-26(23-21-17)8-13-5-6-14(20)7-16(13)19/h5-7,10H,8-9H2,1-4H3
• InChIKey: PFLKFUIESGKNIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-[(trimethylpyrazol-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chloro-4-fluorobenzyl)-N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6564853
• LogD (pH = 7.4): 2.658531
• Log P: 2.6585572
• 摩尔折射率: 124.7092 cm^3
• 极化性: 37.479465 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.44
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5