N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-ethyl-3-methyl-1H-pyrazole-4-sulfonamide

• ChemBase编号: 350685
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(S(=O)(=O)NCC2Cc3c(OC2)cccc3)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)S(=O)(=O)NCC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C16H21N3O3S/c1-3-19-10-16(12(2)18-19)23(20,21)17-9-13-8-14-6-4-5-7-15(14)22-11-13/h4-7,10,13,17H,3,8-9,11H2,1-2H3
• InChIKey: CJBBTWIHEXARQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-ethyl-3-methyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-ethyl-3-methylpyrazole-4-sulfonamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-ethyl-3-methyl-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.075203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5073154
• LogD (pH = 7.4): 1.4994161
• Log P: 1.5074506
• 摩尔折射率: 99.8281 cm^3
• 极化性: 34.71776 Å^3
• 极化表面积: 73.22 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: 1
• Log P: 2.66
• LOG S: -3.92
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4