{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 608152
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C21H27N5O2/c1-26(13-19-16-6-4-5-7-18(16)23-24-19)12-14-11-22-25-21(14)17-9-8-15(27-2)10-20(17)28-3/h8-11H,4-7,12-13H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: RQPAQONTKZFSJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 111.2702 cm^3
• 极化性: 43.051613 Å^3
• 极化表面积: 79.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.278454
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6541756
• LogD (pH = 7.4): 3.0854602
• Log P: 3.2630365

Provided by Chembridge

• 极化表面积: 79.06 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.15