N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide

• ChemBase编号: 845133
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: C1(CC(=O)N(Cc2cn(nc2)C)C)c2c(CCc3c1cccc3)cccc2
• Canonical SMILES: O=C(N(Cc1cnn(c1)C)C)CC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C23H25N3O/c1-25(15-17-14-24-26(2)16-17)23(27)13-22-20-9-5-3-7-18(20)11-12-19-8-4-6-10-21(19)22/h3-10,14,16,22H,11-13,15H2,1-2H3
• InChIKey: GRKVVJSZPKKGSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• IUPAC传统名: N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• 别名: 2-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.832165
• LogD (pH = 7.4): 3.8322444
• Log P: 3.8322453
• 摩尔折射率: 120.022 cm^3
• 极化性: 41.308144 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.52
• LOG S: -5.94
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4