1-(cyclopropylmethyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 792807
• 分子式: C17H30N4
• 平均质量: 290.4469
• 单一同位素质量: 290.24704698
• SMILES: N1(C(CN(Cc2c(nc[nH]2)C)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C17H30N4/c1-13(2)17-11-20(10-16-14(3)18-12-19-16)7-4-8-21(17)9-15-5-6-15/h12-13,15,17H,4-11H2,1-3H3,(H,18,19)
• InChIKey: VGSXOINNVYZSFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-[(5-methyl-3H-imidazol-4-yl)methyl]-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 14.055809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3607233
• LogD (pH = 7.4): -1.2124102
• Log P: 1.8392707
• 摩尔折射率: 88.2964 cm^3
• 极化性: 34.454338 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: 2.02
• LOG S: -2.04
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5