N,N-dimethyl-3-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl}benzamide

• ChemBase编号: 485253
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(N1C(c2nc(n[nH]2)C)CCC1)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1S(=O)(=O)c1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C16H21N5O3S/c1-11-17-15(19-18-11)14-8-5-9-21(14)25(23,24)13-7-4-6-12(10-13)16(22)20(2)3/h4,6-7,10,14H,5,8-9H2,1-3H3,(H,17,18,19)
• InChIKey: YERRIRIGRDEIHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl}benzamide
• IUPAC传统名: N,N-dimethyl-3-[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-ylsulfonyl]benzamide
• 别名: N,N-dimethyl-3-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 8.288556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98124546
• LogD (pH = 7.4): 0.93076295
• Log P: 0.9819795
• 摩尔折射率: 95.5929 cm^3
• 极化性: 36.112625 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.7
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 3