1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 376243
• 分子式: C19H28ClN5
• 平均质量: 361.91212
• 单一同位素质量: 361.2033236
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: CCCCc1[nH]c(c(n1)CN1CCCN(CC1)Cc1cccnc1)Cl
• InChI: InChI=1S/C19H28ClN5/c1-2-3-7-18-22-17(19(20)23-18)15-25-10-5-9-24(11-12-25)14-16-6-4-8-21-13-16/h4,6,8,13H,2-3,5,7,9-12,14-15H2,1H3,(H,22,23)
• InChIKey: NEQXLMRYRRJAHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-(3-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 10.321817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5098756
• LogD (pH = 7.4): 1.4158338
• Log P: 2.3233178
• 摩尔折射率: 103.48 cm^3
• 极化性: 40.233406 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -1.27
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7