N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

• ChemBase编号: 574853
• 分子式: C19H20N4O4S
• 平均质量: 400.4515
• 单一同位素质量: 400.12052614
• SMILES: S(=O)(=O)(NC(c1c(n(nc1)c1ncccc1)C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H20N4O4S/c1-13(16-12-21-23(14(16)2)19-5-3-4-8-20-19)22-28(24,25)15-6-7-17-18(11-15)27-10-9-26-17/h3-8,11-13,22H,9-10H2,1-2H3
• InChIKey: MGPDHXRHFCRJED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• 别名: N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.235242
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1191652
• LogD (pH = 7.4): 2.1187348
• Log P: 2.1192982
• 摩尔折射率: 104.7694 cm^3
• 极化性: 40.5015 Å^3
• 极化表面积: 95.34 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: 8
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.61
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 4