1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(piperidine-1-sulfonyl)-1,4-diazepane

• ChemBase编号: 731886
• 分子式: C16H29N5O2S
• 平均质量: 355.49876
• 单一同位素质量: 355.20419619
• SMILES: S(=O)(=O)(N1CCN(Cc2c([nH]nc2C)C)CCC1)N1CCCCC1
• Canonical SMILES: Cc1[nH]nc(c1CN1CCCN(CC1)S(=O)(=O)N1CCCCC1)C
• InChI: InChI=1S/C16H29N5O2S/c1-14-16(15(2)18-17-14)13-19-7-6-10-21(12-11-19)24(22,23)20-8-4-3-5-9-20/h3-13H2,1-2H3,(H,17,18)
• InChIKey: RTOZOLFJBLHGPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(piperidine-1-sulfonyl)-1,4-diazepane
• IUPAC传统名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(piperidine-1-sulfonyl)-1,4-diazepane
• 别名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(piperidin-1-ylsulfonyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 15.047304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5046145
• LogD (pH = 7.4): -0.12964837
• Log P: 0.020434396
• 摩尔折射率: 97.5271 cm^3
• 极化性: 37.839756 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.19
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2