N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(1-methyl-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 563269
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)CCc1n(ncc1)C)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)CCc1ccnn1C
• InChI: InChI=1S/C15H17N5OS/c1-19(15(21)6-4-12-7-8-16-20(12)2)10-11-3-5-13-14(9-11)18-22-17-13/h3,5,7-9H,4,6,10H2,1-2H3
• InChIKey: MZKNARLGORLELO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(1-methyl-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(2-methylpyrazol-3-yl)propanamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(1-methyl-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7559087
• LogD (pH = 7.4): 1.7560266
• Log P: 1.7560282
• 摩尔折射率: 97.6121 cm^3
• 极化性: 33.370667 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 0.96
• LOG S: -2.32
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5