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

• ChemBase编号: 546238
• 分子式: C24H28F3N5O2
• 平均质量: 475.5066296
• 单一同位素质量: 475.21950982
• SMILES: c1(n2c(nn1)CCN(Cc1cc(C(F)(F)F)ccc1)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1cccc(c1)C(F)(F)F)NC(=O)c1ccco1)C
• InChI: InChI=1S/C24H28F3N5O2/c1-16(2)13-19(28-23(33)20-7-4-12-34-20)22-30-29-21-8-9-31(10-11-32(21)22)15-17-5-3-6-18(14-17)24(25,26)27/h3-7,12,14,16,19H,8-11,13,15H2,1-2H3,(H,28,33)
• InChIKey: QNFRBPZEAWGUSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3071169
• LogD (pH = 7.4): 3.0310507
• Log P: 3.5554497
• 摩尔折射率: 123.7852 cm^3
• 极化性: 45.29567 Å^3
• 极化表面积: 76.19 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: 3.1
• LOG S: -5.81
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6