3-[4-(prop-2-en-1-yl)piperazine-1-carbonyl]-N-(1H-pyrazol-3-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 745414
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: S(=O)(=O)(NCc1n[nH]cc1)c1cc(C(=O)N2CCN(CC2)CC=C)ccc1
• Canonical SMILES: C=CCN1CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NCc1n[nH]cc1
• InChI: InChI=1S/C18H23N5O3S/c1-2-8-22-9-11-23(12-10-22)18(24)15-4-3-5-17(13-15)27(25,26)20-14-16-6-7-19-21-16/h2-7,13,20H,1,8-12,14H2,(H,19,21)
• InChIKey: URFURSSCWRUNSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(prop-2-en-1-yl)piperazine-1-carbonyl]-N-(1H-pyrazol-3-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-[4-(prop-2-en-1-yl)piperazine-1-carbonyl]-N-(1H-pyrazol-3-ylmethyl)benzenesulfonamide
• 别名: 3-[(4-allylpiperazin-1-yl)carbonyl]-N-(1H-pyrazol-3-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.861949
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.149172
• LogD (pH = 7.4): 0.7479463
• Log P: 0.7894435
• 摩尔折射率: 104.975 cm^3
• 极化性: 40.152832 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.5
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 6