N-{[7-(adamantane-1-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-fluorobenzamide

• ChemBase编号: 318066
• 分子式: C25H30FN5O2
• 平均质量: 451.5364032
• 单一同位素质量: 451.23835345
• SMILES: n12c(nnc1CCN(C(=O)C13CC4CC(C1)CC(C3)C4)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)C(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C25H30FN5O2/c26-20-3-1-2-19(11-20)23(32)27-15-22-29-28-21-4-5-30(6-7-31(21)22)24(33)25-12-16-8-17(13-25)10-18(9-16)14-25/h1-3,11,16-18H,4-10,12-15H2,(H,27,32)
• InChIKey: UCFSRKCPWWRNPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.137266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.042649
• LogD (pH = 7.4): 2.0427244
• Log P: 2.0427253
• 摩尔折射率: 122.8727 cm^3
• 极化性: 46.15527 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -5.61
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4