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

• ChemBase编号: 669705
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1ccncc1)CC)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(Cc1ccncc1)CC
• InChI: InChI=1S/C19H28N4O3S/c1-3-22(13-16-6-8-20-9-7-16)14-18-12-21-19(23(18)10-11-26-2)27(24,25)15-17-4-5-17/h6-9,12,17H,3-5,10-11,13-15H2,1-2H3
• InChIKey: GEJOCPNGUXQZIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8099702
• LogD (pH = 7.4): 1.2055088
• Log P: 1.213808
• 摩尔折射率: 105.9134 cm^3
• 极化性: 41.669746 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.14
• LOG S: 0.08
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9