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

• ChemBase编号: 782718
• 分子式: C23H28N6O2S
• 平均质量: 452.57242
• 单一同位素质量: 452.19944517
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(C(=O)CCc1c(ncs1)C)CC2
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)C(=O)CCc1scnc1C
• InChI: InChI=1S/C23H28N6O2S/c1-16-3-5-18(6-4-16)23(31)24-11-9-20-26-27-21-10-12-28(13-14-29(20)21)22(30)8-7-19-17(2)25-15-32-19/h3-6,15H,7-14H2,1-2H3,(H,24,31)
• InChIKey: AWOQIKJFHVVAMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(2-{7-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-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-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-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-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2484304
• LogD (pH = 7.4): 1.2488412
• Log P: 1.2488464
• 摩尔折射率: 125.7132 cm^3
• 极化性: 46.673306 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.06
• LOG S: -6.03
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7