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

• ChemBase编号: 685576
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: n1(c2c(C(NC(=O)/C=C/c3cnccc3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)/C=C/c1cccnc1
• InChI: InChI=1S/C24H26N4O/c1-17-7-4-5-9-21(17)28-22-14-24(2,3)13-20(19(22)16-26-28)27-23(29)11-10-18-8-6-12-25-15-18/h4-12,15-16,20H,13-14H2,1-3H3,(H,27,29)/b11-10+
• InChIKey: HHYSMVAPJYQKQW-ZHACJKMWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.348617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9226227
• LogD (pH = 7.4): 3.9977427
• Log P: 3.9988132
• 摩尔折射率: 116.8744 cm^3
• 极化性: 44.690544 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: 4.41
• LOG S: -6.84
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4