(2E)-N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-imidazol-4-yl)prop-2-enamide

• ChemBase编号: 836388
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)/C=C/c1nc[nH]c1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)/C=C/c1nc[nH]c1
• InChI: InChI=1S/C22H25N5O/c1-15-4-7-17(8-5-15)27-20-11-22(2,3)10-19(18(20)13-25-27)26-21(28)9-6-16-12-23-14-24-16/h4-9,12-14,19H,10-11H2,1-3H3,(H,23,24)(H,26,28)/b9-6+
• InChIKey: VUDCYNKXBPZCHQ-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-imidazol-4-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1H-imidazol-4-yl)prop-2-enamide
• 别名: (2E)-N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-imidazol-4-yl)acrylamide

理论计算性质

JChem

• Acid pKa: 13.638789
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.765296
• LogD (pH = 7.4): 3.3124042
• Log P: 3.3316765
• 摩尔折射率: 111.539 cm^3
• 极化性: 42.3863 Å^3
• 极化表面积: 75.6 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: 4
• 质子供体: 2
• Log P: 3.74
• LOG S: -6.41
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4