{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 706253
• 分子式: C20H31N5O3S
• 平均质量: 421.55684
• 单一同位素质量: 421.21476088
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CCc1cn(nc1)C)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)CCc1cnn(c1)C
• InChI: InChI=1S/C20H31N5O3S/c1-23(8-7-17-10-22-24(2)12-17)13-18-11-21-20(29(26,27)15-16-5-6-16)25(18)14-19-4-3-9-28-19/h10-12,16,19H,3-9,13-15H2,1-2H3
• InChIKey: MNUSLHKNFMZSNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.34875238
• LogD (pH = 7.4): 1.2195463
• Log P: 1.2567582
• 摩尔折射率: 124.1913 cm^3
• 极化性: 44.039276 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.78
• LOG S: -1.71
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 10