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

• ChemBase编号: 794197
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CCc1nccnc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1)CCc1cnccn1
• InChI: InChI=1S/C22H25N5O/c1-22(2)12-19(26-21(28)9-8-16-14-23-10-11-24-16)18-15-25-27(20(18)13-22)17-6-4-3-5-7-17/h3-7,10-11,14-15,19H,8-9,12-13H2,1-2H3,(H,26,28)
• InChIKey: AKGBODBCOLQKOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-3-(pyrazin-2-yl)propanamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(2-pyrazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.083424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0610313
• LogD (pH = 7.4): 2.0611107
• Log P: 2.0611117
• 摩尔折射率: 108.1592 cm^3
• 极化性: 42.178394 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: 2.43
• LOG S: -5.58
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5