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

• ChemBase编号: 740050
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1cc(Cn2ncnc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C20H26N6O/c1-25(12-19-17-5-3-4-6-18(17)23-24-19)10-15-7-8-20(27-2)16(9-15)11-26-14-21-13-22-26/h7-9,13-14H,3-6,10-12H2,1-2H3,(H,23,24)
• InChIKey: MGZNLZUIVNMFJS-UHFFFAOYSA-N

名称和登记号

名称

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

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): 0.98872
• LogD (pH = 7.4): 2.387955
• Log P: 2.5492618
• 摩尔折射率: 119.0455 cm^3
• 极化性: 40.0528 Å^3
• 极化表面积: 71.86 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.95
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 7