1-(3,4-dimethylphenyl)-N-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 648638
• 分子式: C25H27N5
• 平均质量: 397.51538
• 单一同位素质量: 397.22664589
• SMILES: n1(c2c(cn1)C(NCc1n(c3ncccc3)ccc1)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1ncc2c1CCCC2NCc1cccn1c1ccccn1
• InChI: InChI=1S/C25H27N5/c1-18-11-12-20(15-19(18)2)30-24-9-5-8-23(22(24)17-28-30)27-16-21-7-6-14-29(21)25-10-3-4-13-26-25/h3-4,6-7,10-15,17,23,27H,5,8-9,16H2,1-2H3
• InChIKey: HCFJCFZWWODZPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethylphenyl)-N-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,4-dimethylphenyl)-N-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,4-dimethylphenyl)-N-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6865332
• LogD (pH = 7.4): 4.3987074
• Log P: 5.3799205
• 摩尔折射率: 132.3625 cm^3
• 极化性: 46.908146 Å^3
• 极化表面积: 47.67 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: 5
• 质子供体: 1
• Log P: 4.15
• LOG S: -6.14
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5