1-(cyclopropylmethyl)-4-(1H-imidazol-4-ylmethyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 610810
• 分子式: C16H28N4
• 平均质量: 276.42032
• 单一同位素质量: 276.23139692
• SMILES: N1(C(CN(Cc2nc[nH]c2)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)Cc1c[nH]cn1)C
• InChI: InChI=1S/C16H28N4/c1-13(2)16-11-19(10-15-8-17-12-18-15)6-3-7-20(16)9-14-4-5-14/h8,12-14,16H,3-7,9-11H2,1-2H3,(H,17,18)
• InChIKey: WCTUDZKNMSXMQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-(1H-imidazol-4-ylmethyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-4-(1H-imidazol-4-ylmethyl)-2-isopropyl-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-4-(1H-imidazol-4-ylmethyl)-2-isopropyl-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 12.910455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1376996
• LogD (pH = 7.4): -1.1236482
• Log P: 1.8693713
• 摩尔折射率: 83.3052 cm^3
• 极化性: 32.687172 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -1.54
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5