5-chloro-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1,3-dimethyl-1H-pyrazole-4-sulfonamide

• ChemBase编号: 404511
• 分子式: C15H18ClN3O3S
• 平均质量: 355.83972
• 单一同位素质量: 355.07574013
• SMILES: c1(S(=O)(=O)NCC2Cc3c(OC2)cccc3)c(n(nc1C)C)Cl
• Canonical SMILES: Cc1nn(c(c1S(=O)(=O)NCC1COc2c(C1)cccc2)Cl)C
• InChI: InChI=1S/C15H18ClN3O3S/c1-10-14(15(16)19(2)18-10)23(20,21)17-8-11-7-12-5-3-4-6-13(12)22-9-11/h3-6,11,17H,7-9H2,1-2H3
• InChIKey: SGOJWOYEBMDJTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1,3-dimethyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: 5-chloro-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1,3-dimethylpyrazole-4-sulfonamide
• 别名: 5-chloro-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1,3-dimethyl-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.027268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4685382
• LogD (pH = 7.4): 1.3892423
• Log P: 1.469698
• 摩尔折射率: 99.8854 cm^3
• 极化性: 34.864853 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.17
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 3