1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(oxolane-2-carbonyl)-1,4-diazepane

• ChemBase编号: 835590
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(cn(nc1C)c1ccccc1)CN1CCN(C(=O)C2OCCC2)CCC1
• Canonical SMILES: O=C(C1CCCO1)N1CCCN(CC1)Cc1cn(nc1C)c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-17-18(16-25(22-17)19-7-3-2-4-8-19)15-23-10-6-11-24(13-12-23)21(26)20-9-5-14-27-20/h2-4,7-8,16,20H,5-6,9-15H2,1H3
• InChIKey: GXYVTFWWWLIQGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(oxolane-2-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-(oxolane-2-carbonyl)-1,4-diazepane
• 别名: 1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.941074
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11961514
• LogD (pH = 7.4): 1.4412619
• Log P: 1.7094371
• 摩尔折射率: 106.4803 cm^3
• 极化性: 41.39036 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.19
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4