[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 417562
• 分子式: C19H31N5O3S
• 平均质量: 409.54614
• 单一同位素质量: 409.21476088
• SMILES: c1(n(c(cn1)CN(Cc1c(nn(c1)C)C)C)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C19H31N5O3S/c1-5-9-28(25,26)19-20-10-17(24(19)14-18-7-6-8-27-18)13-22(3)11-16-12-23(4)21-15(16)2/h10,12,18H,5-9,11,13-14H2,1-4H3
• InChIKey: SLGNVKQRMLOQFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl](methyl){[3-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)imidazol-4-yl]methyl}amine
• 别名: 1-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0253085
• LogD (pH = 7.4): 1.1955547
• Log P: 1.1982203
• 摩尔折射率: 121.3584 cm^3
• 极化性: 42.91828 Å^3
• 极化表面积: 82.25 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: 8
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.05
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 7