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

• ChemBase编号: 856126
• 分子式: C27H33FN6O
• 平均质量: 476.5889232
• 单一同位素质量: 476.26998793
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(CC2)Cc1ccc(N2CCCC2)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C27H33FN6O/c28-23-7-3-21(4-8-23)19-27(35)29-13-11-25-30-31-26-12-16-32(17-18-34(25)26)20-22-5-9-24(10-6-22)33-14-1-2-15-33/h3-10H,1-2,11-20H2,(H,29,35)
• InChIKey: ZZJHMZXMOVRSHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8074045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.041926224
• LogD (pH = 7.4): 1.9056647
• Log P: 2.6682017
• 摩尔折射率: 138.1899 cm^3
• 极化性: 51.299984 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -6.09
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8