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

• ChemBase编号: 495228
• 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(Cc1n(ccn1)CC)C)CC1OCCC1
• Canonical SMILES: CCn1ccnc1CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)C
• InChI: InChI=1S/C20H31N5O3S/c1-3-24-9-8-21-19(24)14-23(2)12-17-11-22-20(29(26,27)15-16-6-7-16)25(17)13-18-5-4-10-28-18/h8-9,11,16,18H,3-7,10,12-15H2,1-2H3
• InChIKey: IVTQUQVWXONNTQ-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}[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}[(1-ethylimidazol-2-yl)methyl]methylamine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5310012
• LogD (pH = 7.4): 1.0581788
• Log P: 1.0754174
• 摩尔折射率: 112.46 cm^3
• 极化性: 44.119114 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: 0.94
• LOG S: -0.6
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 9