N-methyl-N-[(5-methyl-1H-pyrazol-3-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: 495554
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: C1(CC(=O)N(Cc2n[nH]c(c2)C)C)c2c(CCc3c1cccc3)cccc2
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C)C)CC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C23H25N3O/c1-16-13-19(25-24-16)15-26(2)23(27)14-22-20-9-5-3-7-17(20)11-12-18-8-4-6-10-21(18)22/h3-10,13,22H,11-12,14-15H2,1-2H3,(H,24,25)
• InChIKey: OBEFBZIAFPYDPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1H-pyrazol-3-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-[(5-methyl-1H-pyrazol-3-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][7]annulen-5-yl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.482919
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.989439
• LogD (pH = 7.4): 3.9896004
• Log P: 3.9896026
• 摩尔折射率: 109.4335 cm^3
• 极化性: 41.31092 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 3.56
• LOG S: -5.58
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4