1-(2,3-dimethylphenyl)-N-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 676220
• 分子式: C26H30N6O
• 平均质量: 442.556
• 单一同位素质量: 442.24810961
• SMILES: n1(c2c(cn1)C(NCc1cc(Cn3ncnc3)c(cc1)OC)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CNC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C26H30N6O/c1-18-6-4-8-24(19(18)2)32-25-9-5-7-23(22(25)14-29-32)28-13-20-10-11-26(33-3)21(12-20)15-31-17-27-16-30-31/h4,6,8,10-12,14,16-17,23,28H,5,7,9,13,15H2,1-3H3
• InChIKey: CCQVJHHYTIKQTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-N-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-N-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2,3-dimethylphenyl)-N-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5376817
• LogD (pH = 7.4): 3.162121
• Log P: 4.429758
• 摩尔折射率: 143.7293 cm^3
• 极化性: 50.253345 Å^3
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.78
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 6