3-methanesulfonyl-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

• ChemBase编号: 688320
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: n12c(nnc1CCNC(=O)c1cc(S(=O)(=O)C)ccc1)CCNCC2
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)C)NCCc1nnc2n1CCNCC2
• InChI: InChI=1S/C16H21N5O3S/c1-25(23,24)13-4-2-3-12(11-13)16(22)18-8-6-15-20-19-14-5-7-17-9-10-21(14)15/h2-4,11,17H,5-10H2,1H3,(H,18,22)
• InChIKey: PZPXTHWAASFPEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonyl-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• IUPAC传统名: 3-methanesulfonyl-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• 别名: 3-(methylsulfonyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.04818
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.269877
• LogD (pH = 7.4): -2.7920702
• Log P: -1.2357196
• 摩尔折射率: 96.0488 cm^3
• 极化性: 36.42093 Å^3
• 极化表面积: 105.98 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: 6
• 质子供体: 2
• Log P: -1.33
• LOG S: -2.02
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 5