N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(pyrazin-2-yl)propanamide

• ChemBase编号: 428484
• 分子式: C22H24FN5O
• 平均质量: 393.4572632
• 单一同位素质量: 393.19648863
• SMILES: c12c(C(NC(=O)CCc3nccnc3)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)CCc1cnccn1
• InChI: InChI=1S/C22H24FN5O/c1-22(2)11-19(27-21(29)7-6-16-13-24-8-9-25-16)18-14-26-28(20(18)12-22)17-5-3-4-15(23)10-17/h3-5,8-10,13-14,19H,6-7,11-12H2,1-2H3,(H,27,29)
• InChIKey: VBAIXCKMMGJZFD-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-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(pyrazin-2-yl)propanamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-pyrazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.445965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2037334
• LogD (pH = 7.4): 2.2038126
• Log P: 2.2038138
• 摩尔折射率: 108.3756 cm^3
• 极化性: 41.833366 Å^3
• 极化表面积: 72.7 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: 2.77
• LOG S: -5.95
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5