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

• ChemBase编号: 337045
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(CC2)CC(CC)C
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)OC)C
• InChI: InChI=1S/C21H31N5O2/c1-4-16(2)15-25-12-10-20-24-23-19(26(20)14-13-25)9-11-22-21(27)17-5-7-18(28-3)8-6-17/h5-8,16H,4,9-15H2,1-3H3,(H,22,27)
• InChIKey: SHCLQVPBMOCMBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{2-[7-(2-methylbutyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide
• IUPAC传统名: 4-methoxy-N-{2-[7-(2-methylbutyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide
• 别名: 4-methoxy-N-{2-[7-(2-methylbutyl)-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: 15.072067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2625769
• LogD (pH = 7.4): 0.40527126
• Log P: 1.8382205
• 摩尔折射率: 112.1483 cm^3
• 极化性: 42.104725 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.02
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6