2,4-dimethyl-N-(2-{7-[(2E)-4-methylpent-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: 324848
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: n12c(nnc1CCNC(=O)c1c(cc(cc1)C)C)CCN(CC2)C/C=C/C(C)C
• Canonical SMILES: CC(/C=C/CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1C)C)C
• InChI: InChI=1S/C23H33N5O/c1-17(2)6-5-12-27-13-10-22-26-25-21(28(22)15-14-27)9-11-24-23(29)20-8-7-18(3)16-19(20)4/h5-8,16-17H,9-15H2,1-4H3,(H,24,29)/b6-5+
• InChIKey: LYLNQDDHOUVVKV-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-(2-{7-[(2E)-4-methylpent-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: 2,4-dimethyl-N-(2-{7-[(2E)-4-methylpent-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• 别名: 2,4-dimethyl-N-(2-{7-[(2E)-4-methyl-2-penten-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: 15.561927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0640543
• LogD (pH = 7.4): 2.749815
• Log P: 3.1833353
• 摩尔折射率: 121.4081 cm^3
• 极化性: 44.71461 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -5.88
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6