1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 855572
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1([nH]nc(c1)CN1CCC(=O)NCC1C)C(C)(C)C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1n[nH]c(c1)C(C)(C)C)C
• InChI: InChI=1S/C14H24N4O/c1-10-8-15-13(19)5-6-18(10)9-11-7-12(17-16-11)14(2,3)4/h7,10H,5-6,8-9H2,1-4H3,(H,15,19)(H,16,17)
• InChIKey: IGFLXXGNOSUVNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-methyl-1,4-diazepan-5-one
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.828622
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.26651302
• LogD (pH = 7.4): 1.0240703
• Log P: 1.1421354
• 摩尔折射率: 76.262 cm^3
• 极化性: 29.316671 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 0.38
• LOG S: -1.45
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3