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

• ChemBase编号: 758919
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: n1(nc2c(n1)cccc2)CC(=O)Nc1n(ncc1C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1cccc(c1)F)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C19H17FN6O/c1-13-10-21-25(11-14-5-4-6-15(20)9-14)19(13)22-18(27)12-26-23-16-7-2-3-8-17(16)24-26/h2-10H,11-12H2,1H3,(H,22,27)
• InChIKey: MDEWMYCNKHQLDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.493375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2965572
• LogD (pH = 7.4): 3.296615
• Log P: 3.2966158
• 摩尔折射率: 121.985 cm^3
• 极化性: 37.82857 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 2.55
• LOG S: -4.03
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5