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

• ChemBase编号: 683758
• 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(ncc1)CCC
• Canonical SMILES: CCCn1nccc1S(=O)(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H23N3O3S/c1-2-10-20-17(7-9-18-20)24(21,22)19-13-14-8-11-23-16-6-4-3-5-15(16)12-14/h3-7,9,14,19H,2,8,10-13H2,1H3
• InChIKey: AUIJLVQFLKQLBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.10139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3908937
• LogD (pH = 7.4): 2.3901412
• Log P: 2.3909056
• 摩尔折射率: 103.7137 cm^3
• 极化性: 36.63465 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: 2.55
• LOG S: -3.93
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5