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

• ChemBase编号: 838449
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(c2c(cn1)C(NC(=O)/C=C/c1nc[nH]c1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)/C=C/c1c[nH]cn1
• InChI: InChI=1S/C21H23N5O/c1-14-5-3-7-19(15(14)2)26-20-8-4-6-18(17(20)12-24-26)25-21(27)10-9-16-11-22-13-23-16/h3,5,7,9-13,18H,4,6,8H2,1-2H3,(H,22,23)(H,25,27)/b10-9+
• InChIKey: MEHNEPZDSPTHPH-MDZDMXLPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.638516
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6916466
• LogD (pH = 7.4): 3.2387593
• Log P: 3.2580318
• 摩尔折射率: 107.5565 cm^3
• 极化性: 40.46576 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: 3.15
• LOG S: -5.85
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4