1-cyclopentyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepane

• ChemBase编号: 493895
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: c1(c(nc[nH]1)C)CN1CCN(C2CCCC2)CCC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C15H26N4/c1-13-15(17-12-16-13)11-18-7-4-8-19(10-9-18)14-5-2-3-6-14/h12,14H,2-11H2,1H3,(H,16,17)
• InChIKey: ORCHZOVZORFHDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepane
• IUPAC传统名: 1-cyclopentyl-4-[(5-methyl-3H-imidazol-4-yl)methyl]-1,4-diazepane
• 别名: 1-cyclopentyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 14.055699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9974883
• LogD (pH = 7.4): -1.4567721
• Log P: 1.109325
• 摩尔折射率: 79.3532 cm^3
• 极化性: 30.765068 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.17
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3