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

• ChemBase编号: 468996
• 分子式: C25H29F2N5O
• 平均质量: 453.5274664
• 单一同位素质量: 453.23401701
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)C(C)C)C(NC(=O)c1c(ccc(c1)F)F)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)C(C)C)C)F
• InChI: InChI=1S/C25H29F2N5O/c1-16(2)19-6-4-18(5-7-19)15-31-11-10-23-29-30-24(32(23)13-12-31)17(3)28-25(33)21-14-20(26)8-9-22(21)27/h4-9,14,16-17H,10-13,15H2,1-3H3,(H,28,33)
• InChIKey: KNTJGZTWSBFJJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-difluoro-N-[1-(7-{[4-(propan-2-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide
• IUPAC传统名: 2,5-difluoro-N-(1-{7-[(4-isopropylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• 别名: 2,5-difluoro-N-{1-[7-(4-isopropylbenzyl)-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: 12.596994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.42582
• LogD (pH = 7.4): 3.19023
• Log P: 3.8936574
• 摩尔折射率: 126.3706 cm^3
• 极化性: 46.600967 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -6.26
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5