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

• ChemBase编号: 575971
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)Cc1cn(nc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C22H27N5O2/c1-26(14-19-17-5-3-4-6-18(17)23-24-19)12-16-13-27(2)25-22(16)15-7-8-20-21(11-15)29-10-9-28-20/h7-8,11,13H,3-6,9-10,12,14H2,1-2H3,(H,23,24)
• InChIKey: QAPPGUMGESHYHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-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): 1.6162336
• LogD (pH = 7.4): 3.041038
• Log P: 3.2151878
• 摩尔折射率: 124.5172 cm^3
• 极化性: 44.078766 Å^3
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.02
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 5