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

• ChemBase编号: 671364
• 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)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1S(=O)(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H21N3O3S/c1-2-9-19-16(7-8-17-19)23(20,21)18-11-13-10-14-5-3-4-6-15(14)22-12-13/h3-8,13,18H,2,9-12H2,1H3
• InChIKey: NKHTUCNMAXKQTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.101126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9878817
• LogD (pH = 7.4): 1.9871289
• Log P: 1.9878938
• 摩尔折射率: 99.0139 cm^3
• 极化性: 34.79884 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.46
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5