7-(1-benzothiophen-2-ylmethyl)-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 510725
• 分子式: C21H20N4S
• 平均质量: 360.4753
• 单一同位素质量: 360.14086766
• SMILES: n12c(nnc1CCN(Cc1sc3c(c1)cccc3)CC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nnc2n1CCN(CC2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C21H20N4S/c1-2-6-16(7-3-1)21-23-22-20-10-11-24(12-13-25(20)21)15-18-14-17-8-4-5-9-19(17)26-18/h1-9,14H,10-13,15H2
• InChIKey: PNDYEHAIWQWKSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-2-ylmethyl)-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-(1-benzothiophen-2-ylmethyl)-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(1-benzothien-2-ylmethyl)-3-phenyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8244846
• LogD (pH = 7.4): 2.4734514
• Log P: 3.9557588
• 摩尔折射率: 117.5642 cm^3
• 极化性: 42.183357 Å^3
• 极化表面积: 33.95 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: 4
• 质子供体: 0
• Log P: 3.95
• LOG S: -4.61
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3