1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidine-1-sulfonyl)piperazine

• ChemBase编号: 396892
• 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(nn(c2)CCC)C)CC1)N1CCCC1
• Canonical SMILES: CCCn1cc(c(n1)C)CN1CCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H29N5O2S/c1-3-6-19-14-16(15(2)17-19)13-18-9-11-21(12-10-18)24(22,23)20-7-4-5-8-20/h14H,3-13H2,1-2H3
• InChIKey: GJBLMEOBRWZRQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidine-1-sulfonyl)piperazine
• IUPAC传统名: 1-[(3-methyl-1-propylpyrazol-4-yl)methyl]-4-(pyrrolidine-1-sulfonyl)piperazine
• 别名: 1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidin-1-ylsulfonyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13019876
• LogD (pH = 7.4): 0.3095344
• Log P: 0.31935108
• 摩尔折射率: 107.3996 cm^3
• 极化性: 37.83768 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: -0.34
• LOG S: -1.8
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4