({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 428136
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1c(c(OC)ccc1)OCCN(C)C)C
• Canonical SMILES: COc1cccc(c1OCCN(C)C)CN(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C21H32N4O2/c1-24(2)12-13-27-21-16(8-7-11-20(21)26-4)14-25(3)15-19-17-9-5-6-10-18(17)22-23-19/h7-8,11H,5-6,9-10,12-15H2,1-4H3,(H,22,23)
• InChIKey: LFQJJGMGSKGUKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: ({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: 2-(2-methoxy-6-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}phenoxy)-N,N-dimethylethanamine

理论计算性质

JChem

• Acid pKa: 15.422793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.94342065
• LogD (pH = 7.4): 1.5988455
• Log P: 2.9444215
• 摩尔折射率: 110.8377 cm^3
• 极化性: 42.34475 Å^3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.22
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 9