6,6-dimethyl-1-(2-methylphenyl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 471489
• 分子式: C26H29N5
• 平均质量: 411.54196
• 单一同位素质量: 411.24229595
• SMILES: n1(c2c(cn1)C(NCc1c(n[nH]c1)c1ccccc1)CC(C2)(C)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc2c1CC(C)(C)CC2NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C26H29N5/c1-18-9-7-8-12-23(18)31-24-14-26(2,3)13-22(21(24)17-29-31)27-15-20-16-28-30-25(20)19-10-5-4-6-11-19/h4-12,16-17,22,27H,13-15H2,1-3H3,(H,28,30)
• InChIKey: BFBMFHMYTFBDHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-1-(2-methylphenyl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 6,6-dimethyl-1-(2-methylphenyl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-5,7-dihydro-4H-indazol-4-amine
• 别名: 6,6-dimethyl-1-(2-methylphenyl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• Acid pKa: 14.477478
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5925777
• LogD (pH = 7.4): 4.1791816
• Log P: 5.5325203
• 摩尔折射率: 127.0101 cm^3
• 极化性: 50.237244 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.9
• LOG S: -5.89
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 5