1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 471536
• 分子式: C20H30N4S
• 平均质量: 358.544
• 单一同位素质量: 358.21911798
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CCN(Cc2sccc2)CCC1
• Canonical SMILES: C1CN(CCN(C1)Cc1cccs1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C20H30N4S/c1-2-6-17(5-1)13-20-21-14-18(22-20)15-23-8-4-9-24(11-10-23)16-19-7-3-12-25-19/h3,7,12,14,17H,1-2,4-6,8-11,13,15-16H2,(H,21,22)
• InChIKey: FNUUTFRLEJUPKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 13.2592745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.54298025
• LogD (pH = 7.4): 1.8716956
• Log P: 3.402678
• 摩尔折射率: 105.0683 cm^3
• 极化性: 40.84343 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.75
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6