3-{[7-(5-ethylthiophene-3-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine

• ChemBase编号: 427395
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n12c(nnc1CCN(C(=O)c1cc(sc1)CC)CC2)Cc1cnccc1
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C19H21N5OS/c1-2-16-11-15(13-26-16)19(25)23-7-5-17-21-22-18(24(17)9-8-23)10-14-4-3-6-20-12-14/h3-4,6,11-13H,2,5,7-10H2,1H3
• InChIKey: IVKIXNZPCDLDLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[7-(5-ethylthiophene-3-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine
• IUPAC传统名: 3-{[7-(5-ethylthiophene-3-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine
• 别名: 7-[(5-ethyl-3-thienyl)carbonyl]-3-(3-pyridinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7325712
• LogD (pH = 7.4): 1.8872242
• Log P: 1.8897235
• 摩尔折射率: 103.3593 cm^3
• 极化性: 38.07104 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -1.47
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4