N-(1H-indol-3-ylmethyl)-6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 530022
• 分子式: C25H28N4
• 平均质量: 384.51662
• 单一同位素质量: 384.23139692
• SMILES: n1(c2c(cn1)C(NCc1c[nH]c3c1cccc3)CC(C2)(C)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc2c1CC(C)(C)CC2NCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H28N4/c1-17-8-4-7-11-23(17)29-24-13-25(2,3)12-22(20(24)16-28-29)27-15-18-14-26-21-10-6-5-9-19(18)21/h4-11,14,16,22,26-27H,12-13,15H2,1-3H3
• InChIKey: LVVGFOPXYIMNPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-3-ylmethyl)-6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-(1H-indol-3-ylmethyl)-6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-amine
• 别名: N-(1H-indol-3-ylmethyl)-6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• Acid pKa: 15.975703
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2352402
• LogD (pH = 7.4): 3.6725264
• Log P: 5.2940226
• 摩尔折射率: 119.645 cm^3
• 极化性: 47.71054 Å^3
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.99
• LOG S: -5.77
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 4