N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 492068
• 分子式: C26H26FN5O
• 平均质量: 443.5159432
• 单一同位素质量: 443.2121387
• SMILES: c12c(n(nc2)c2cc(F)ccc2)CC(CC1NC(=O)c1cc(Cn2nccc2)ccc1)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C26H26FN5O/c1-26(2)14-23(22-16-29-32(24(22)15-26)21-9-4-8-20(27)13-21)30-25(33)19-7-3-6-18(12-19)17-31-11-5-10-28-31/h3-13,16,23H,14-15,17H2,1-2H3,(H,30,33)
• InChIKey: MJXOOOORYMYCEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.881951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4926424
• LogD (pH = 7.4): 4.4928393
• Log P: 4.4928417
• 摩尔折射率: 137.9768 cm^3
• 极化性: 47.880524 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.89
• LOG S: -8.07
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5