1-ethyl-3-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyrazole-5-sulfonamide

• ChemBase编号: 402836
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c1(S(=O)(=O)NCC2Cc3c(OCC2)cccc3)n(nc(c1)C)CC
• Canonical SMILES: CCn1nc(cc1S(=O)(=O)NCC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C17H23N3O3S/c1-3-20-17(10-13(2)19-20)24(21,22)18-12-14-8-9-23-16-7-5-4-6-15(16)11-14/h4-7,10,14,18H,3,8-9,11-12H2,1-2H3
• InChIKey: CMODLYRGLDRSHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyrazole-5-sulfonamide
• IUPAC传统名: 2-ethyl-5-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazole-3-sulfonamide
• 别名: 1-ethyl-3-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyrazole-5-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.128665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9997244
• LogD (pH = 7.4): 1.9990354
• Log P: 1.9997535
• 摩尔折射率: 103.7812 cm^3
• 极化性: 36.55637 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: 2.48
• LOG S: -3.87
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4