3-[(cyclohex-3-en-1-ylmethyl)amino]-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-5-(phenylsulfamoyl)benzamide

• ChemBase编号: 336552
• 分子式: C25H29N5O3S
• 平均质量: 479.59446
• 单一同位素质量: 479.19911081
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2[nH]nc(c2)C)cc(c1)NCC1CC=CCC1)Nc1ccccc1
• Canonical SMILES: Cc1n[nH]c(c1)CNC(=O)c1cc(NCC2CCC=CC2)cc(c1)S(=O)(=O)Nc1ccccc1
• InChI: InChI=1S/C25H29N5O3S/c1-18-12-23(29-28-18)17-27-25(31)20-13-22(26-16-19-8-4-2-5-9-19)15-24(14-20)34(32,33)30-21-10-6-3-7-11-21/h2-4,6-7,10-15,19,26,30H,5,8-9,16-17H2,1H3,(H,27,31)(H,28,29)
• InChIKey: IAHFYYBBRGITKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclohex-3-en-1-ylmethyl)amino]-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-5-(phenylsulfamoyl)benzamide
• IUPAC传统名: 3-[(cyclohex-3-en-1-ylmethyl)amino]-N-[(5-methyl-2H-pyrazol-3-yl)methyl]-5-(phenylsulfamoyl)benzamide
• 别名: 3-(anilinosulfonyl)-5-[(3-cyclohexen-1-ylmethyl)amino]-N-[(3-methyl-1H-pyrazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.680018
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.834984
• LogD (pH = 7.4): 2.6823845
• Log P: 2.8403957
• 摩尔折射率: 136.6897 cm^3
• 极化性: 51.09056 Å^3
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 3.98
• LOG S: -6.53
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 8