3-({methyl[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-1-{[3-(trifluoromethyl)phenyl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 701101
• 分子式: C30H33F3N4O
• 平均质量: 522.6044296
• 单一同位素质量: 522.26064636
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)CCC1)CN(C(c1c(nn(c1C)C)C)C)C)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN(C(c1c(C)nn(c1C)C)C)Cc1cc2cc3CCCc3cc2n(c1=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C30H33F3N4O/c1-18-28(20(3)36(5)34-18)19(2)35(4)17-25-14-24-13-22-9-7-10-23(22)15-27(24)37(29(25)38)16-21-8-6-11-26(12-21)30(31,32)33/h6,8,11-15,19H,7,9-10,16-17H2,1-5H3
• InChIKey: DTDMNUGVLGSWGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({methyl[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-1-{[3-(trifluoromethyl)phenyl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 3-({methyl[1-(trimethylpyrazol-4-yl)ethyl]amino}methyl)-1-{[3-(trifluoromethyl)phenyl]methyl}-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 3-({methyl[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-1-[3-(trifluoromethyl)benzyl]-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3317
• LogD (pH = 7.4): 5.0955954
• Log P: 5.794581
• 摩尔折射率: 157.3972 cm^3
• 极化性: 53.72898 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.58
• LOG S: -7.11
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 6