dimethyl[(5-{[3-(trifluoromethoxy)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amine

• ChemBase编号: 442444
• 分子式: C18H23F3N4O
• 平均质量: 368.3966296
• 单一同位素质量: 368.18239604
• SMILES: c12n(nc(c1)CN(C)C)CCCN(C2)Cc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: CN(Cc1cc2n(n1)CCCN(C2)Cc1cccc(c1)OC(F)(F)F)C
• InChI: InChI=1S/C18H23F3N4O/c1-23(2)12-15-10-16-13-24(7-4-8-25(16)22-15)11-14-5-3-6-17(9-14)26-18(19,20)21/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3
• InChIKey: BTMAPWWBGZJSJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(5-{[3-(trifluoromethoxy)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amine
• IUPAC传统名: dimethyl[(5-{[3-(trifluoromethoxy)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amine
• 别名: N,N-dimethyl-1-{5-[3-(trifluoromethoxy)benzyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2486614
• LogD (pH = 7.4): 2.808575
• Log P: 3.329392
• 摩尔折射率: 101.9814 cm^3
• 极化性: 35.41841 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 2.25
• LOG S: -2.8
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6