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

• ChemBase编号: 452921
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H29N5O/c1-16(2)9-12-25-13-10-20-24-23-19(26(20)15-14-25)8-11-22-21(27)18-6-4-17(3)5-7-18/h4-7,9H,8,10-15H2,1-3H3,(H,22,27)
• InChIKey: RLKCLANSGNMWOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{2-[7-(3-methylbut-2-en-1-yl)-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-methylbut-2-en-1-yl)-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-methyl-2-buten-1-yl)-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): -0.06870489
• LogD (pH = 7.4): 1.6556816
• Log P: 2.1816874
• 摩尔折射率: 111.4993 cm^3
• 极化性: 41.10648 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: 1.47
• LOG S: -5.01
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6