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

• ChemBase编号: 538520
• 分子式: C23H23FN4O
• 平均质量: 390.4533232
• 单一同位素质量: 390.1855896
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)/C=C/c1ncccc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F)/C=C/c1ccccn1
• InChI: InChI=1S/C23H23FN4O/c1-23(2)13-20(27-22(29)11-8-17-5-3-4-12-25-17)19-15-26-28(21(19)14-23)18-9-6-16(24)7-10-18/h3-12,15,20H,13-14H2,1-2H3,(H,27,29)/b11-8+
• InChIKey: XHFVBOAZDZECRH-DHZHZOJOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.622656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.823936
• LogD (pH = 7.4): 3.861256
• Log P: 3.8617547
• 摩尔折射率: 111.6025 cm^3
• 极化性: 42.552185 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 4.25
• LOG S: -7.17
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4