N-(1-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 374407
• 分子式: C23H24N6O3S
• 平均质量: 464.54006
• 单一同位素质量: 464.16305966
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C23H24N6O3S/c1-28(13-16-7-9-19-20(11-16)27-33-26-19)23(31)15-29-14-18(12-24-29)25-22(30)10-8-17-5-3-4-6-21(17)32-2/h3-7,9,11-12,14H,8,10,13,15H2,1-2H3,(H,25,30)
• InChIKey: MQZZQFJYEZCAGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-(1-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)carbamoyl]methyl}pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide
• 别名: N-(1-{2-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.825082
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.746531
• LogD (pH = 7.4): 2.7465327
• Log P: 2.7465484
• 摩尔折射率: 138.4057 cm^3
• 极化性: 48.613945 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.77
• LOG S: -5.43
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 8