1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 717519
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(Cc2cc(Cn3nccc3)c(cc2)OC)CCC(=O)NCC1C
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C18H24N4O2/c1-14-11-19-18(23)6-9-21(14)12-15-4-5-17(24-2)16(10-15)13-22-8-3-7-20-22/h3-5,7-8,10,14H,6,9,11-13H2,1-2H3,(H,19,23)
• InChIKey: LLGMQRYCASACAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-2-methyl-1,4-diazepan-5-one
• 别名: 1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.119035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3022618
• LogD (pH = 7.4): 0.47110957
• Log P: 1.286084
• 摩尔折射率: 104.5326 cm^3
• 极化性: 35.901634 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.0
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5