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

• ChemBase编号: 357558
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CCN(C(=O)C2OCCC2)CCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCCN(CC1)C(=O)C1CCCO1)c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-23-15-18(20(22-23)17-7-3-2-4-8-17)16-24-10-6-11-25(13-12-24)21(26)19-9-5-14-27-19/h2-4,7-8,15,19H,5-6,9-14,16H2,1H3
• InChIKey: WBYQZGDKDXQROZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4-(oxolane-2-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-(oxolane-2-carbonyl)-1,4-diazepane
• 别名: 1-[(1-methyl-3-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): -0.33810088
• LogD (pH = 7.4): 1.3960187
• Log P: 1.9531842
• 摩尔折射率: 117.1947 cm^3
• 极化性: 42.073967 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: 1.02
• LOG S: -2.76
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4