N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 349205
• 分子式: C15H14ClF3N6O
• 平均质量: 386.7594696
• 单一同位素质量: 386.08697144
• SMILES: c1(c(c(n(n1)C)C(=O)NCCCn1nnc2c1cccc2)Cl)C(F)(F)F
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C(F)(F)F)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C15H14ClF3N6O/c1-24-12(11(16)13(22-24)15(17,18)19)14(26)20-7-4-8-25-10-6-3-2-5-9(10)21-23-25/h2-3,5-6H,4,7-8H2,1H3,(H,20,26)
• InChIKey: SFWFIINATBGERH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-4-chloro-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.021868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5765557
• LogD (pH = 7.4): 2.5765588
• Log P: 2.5765598
• 摩尔折射率: 111.391 cm^3
• 极化性: 33.481644 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.91
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6