({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 475080
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c12c(S(=O)(=O)C)cnn1cc(cn2)CN(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)Cc1cnc2n(c1)ncc2S(=O)(=O)C
• InChI: InChI=1S/C17H22N6O2S/c1-22(11-15-13-5-3-4-6-14(13)20-21-15)9-12-7-18-17-16(26(2,24)25)8-19-23(17)10-12/h7-8,10H,3-6,9,11H2,1-2H3,(H,20,21)
• InChIKey: XNQZUXJZXURAEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: ({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: N-methyl-1-[3-(methylsulfonyl)pyrazolo[1,5-a]pyrimidin-6-yl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.4227495
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6726887
• LogD (pH = 7.4): 0.7599212
• Log P: 0.7611548
• 摩尔折射率: 111.6114 cm^3
• 极化性: 38.35199 Å^3
• 极化表面积: 96.25 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: 0.11
• LOG S: -2.33
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 5