1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane

• ChemBase编号: 591619
• 分子式: C17H31N5O2S
• 平均质量: 369.52534
• 单一同位素质量: 369.21984626
• SMILES: S(=O)(=O)(N1CCN(Cc2c(n(nc2)CCC)C)CCC1)N1CCCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H31N5O2S/c1-3-7-22-16(2)17(14-18-22)15-19-8-6-11-21(13-12-19)25(23,24)20-9-4-5-10-20/h14H,3-13,15H2,1-2H3
• InChIKey: AZRPWYYMAMXGKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• IUPAC传统名: 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• 别名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidin-1-ylsulfonyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9045552
• LogD (pH = 7.4): 0.3428846
• Log P: 0.447502
• 摩尔折射率: 112.8232 cm^3
• 极化性: 39.675884 Å^3
• 极化表面积: 61.68 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: 0.0
• LOG S: -2.2
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4