N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 712919
• 分子式: C18H15FN6O
• 平均质量: 350.3497032
• 单一同位素质量: 350.12913735
• SMILES: n1(ncc(c1)CN(C(=O)c1cc2nn[nH]c2cc1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1ccc2c(c1)nn[nH]2)C
• InChI: InChI=1S/C18H15FN6O/c1-24(18(26)13-2-7-16-17(8-13)22-23-21-16)10-12-9-20-25(11-12)15-5-3-14(19)4-6-15/h2-9,11H,10H2,1H3,(H,21,22,23)
• InChIKey: KKOXJKNYQFMCSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.206618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.551404
• LogD (pH = 7.4): 2.4909294
• Log P: 2.5522683
• 摩尔折射率: 96.1206 cm^3
• 极化性: 36.60835 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.91
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4