2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 508706
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(C(C(=O)N2CCN(C(=O)c3occc3)CCC2)N)c([nH]nc1C)C
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)C(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C17H23N5O3/c1-11-14(12(2)20-19-11)15(18)17(24)22-7-4-6-21(8-9-22)16(23)13-5-3-10-25-13/h3,5,10,15H,4,6-9,18H2,1-2H3,(H,19,20)
• InChIKey: BEJDLXTYAJSUSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(2-furoyl)-1,4-diazepan-1-yl]-2-oxoethanamine

理论计算性质

JChem

• Acid pKa: 14.927892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.741332
• LogD (pH = 7.4): -1.176565
• Log P: -0.8871264
• 摩尔折射率: 93.6536 cm^3
• 极化性: 34.916172 Å^3
• 极化表面积: 108.46 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: 5
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.25
• 极化表面积: 108.46 Å^2
• 可自由旋转的化学键: 3