1-(2-methylpyridin-4-yl)-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane

• ChemBase编号: 431203
• 分子式: C16H18F3N5O
• 平均质量: 353.3422296
• 单一同位素质量: 353.14634488
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N5O/c1-11-9-12(3-4-20-11)23-5-2-6-24(8-7-23)15(25)13-10-14(22-21-13)16(17,18)19/h3-4,9-10H,2,5-8H2,1H3,(H,21,22)
• InChIKey: YQZZFHYEWZLBDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-1,4-diazepane
• 别名: 1-(2-methyl-4-pyridinyl)-4-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 8.263521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.022468405
• LogD (pH = 7.4): 0.17187938
• Log P: 0.4531063
• 摩尔折射率: 87.945 cm^3
• 极化性: 31.268541 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.56
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3