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

• ChemBase编号: 650755
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n1(c2c(cn1)C(NCc1[nH]nc(c1)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1n[nH]c(c1)CNC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C20H25N5/c1-13-6-4-8-19(15(13)3)25-20-9-5-7-18(17(20)12-22-25)21-11-16-10-14(2)23-24-16/h4,6,8,10,12,18,21H,5,7,9,11H2,1-3H3,(H,23,24)
• InChIKey: ZXKDXUOOUXCXRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.61364
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2505683
• LogD (pH = 7.4): 2.9550738
• Log P: 3.477171
• 摩尔折射率: 102.7324 cm^3
• 极化性: 39.03675 Å^3
• 极化表面积: 58.53 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: 2
• Log P: 2.78
• LOG S: -4.74
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 4