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

• ChemBase编号: 457855
• 分子式: C20H26F3N5O
• 平均质量: 409.4485496
• 单一同位素质量: 409.20894514
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(Cc1c(C(F)(F)F)cccc1)CC2
• Canonical SMILES: O=C(C(C)C)NCCc1nnc2n1CCN(CC2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H26F3N5O/c1-14(2)19(29)24-9-7-17-25-26-18-8-10-27(11-12-28(17)18)13-15-5-3-4-6-16(15)20(21,22)23/h3-6,14H,7-13H2,1-2H3,(H,24,29)
• InChIKey: BREFTTKNFWEKSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.00775911
• LogD (pH = 7.4): 1.7420288
• Log P: 2.2986891
• 摩尔折射率: 106.4571 cm^3
• 极化性: 39.027206 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: 0.81
• LOG S: -4.09
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5