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

• ChemBase编号: 559117
• 分子式: C22H27N5OS
• 平均质量: 409.54768
• 单一同位素质量: 409.19363151
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(Cc1sc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(s1)C
• InChI: InChI=1S/C22H27N5OS/c1-16-3-6-18(7-4-16)22(28)23-11-9-20-24-25-21-10-12-26(13-14-27(20)21)15-19-8-5-17(2)29-19/h3-8H,9-15H2,1-2H3,(H,23,28)
• InChIKey: HTFFRVSQIAOGBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(2-{7-[(5-methylthiophen-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• IUPAC传统名: 4-methyl-N-(2-{7-[(5-methylthiophen-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• 别名: 4-methyl-N-(2-{7-[(5-methyl-2-thienyl)methyl]-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: 15.237908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26400262
• LogD (pH = 7.4): 2.0221338
• Log P: 3.1036565
• 摩尔折射率: 118.9399 cm^3
• 极化性: 43.992104 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -5.64
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6