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

• ChemBase编号: 414195
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(n2c(nn1)CCN(CC2)CC(CC)CC)C(NC(=O)c1cc(OC)ccc1)C
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cccc(c1)OC)C)CC
• InChI: InChI=1S/C22H33N5O2/c1-5-17(6-2)15-26-11-10-20-24-25-21(27(20)13-12-26)16(3)23-22(28)18-8-7-9-19(14-18)29-4/h7-9,14,16-17H,5-6,10-13,15H2,1-4H3,(H,23,28)
• InChIKey: NMIRCYTYCPJABQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(2-ethylbutyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-methoxybenzamide
• IUPAC传统名: N-{1-[7-(2-ethylbutyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-methoxybenzamide
• 别名: N-{1-[7-(2-ethylbutyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.544375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5198266
• LogD (pH = 7.4): 1.1267447
• Log P: 2.6145406
• 摩尔折射率: 116.5438 cm^3
• 极化性: 43.94396 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: 2.55
• LOG S: -4.27
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5