1-(2,3-dihydro-1H-inden-2-yl)-4-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1,4-diazepane

• ChemBase编号: 399075
• 分子式: C24H26FN5O
• 平均质量: 419.4945432
• 单一同位素质量: 419.2121387
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H26FN5O/c25-21-8-6-18(7-9-21)16-30-17-23(26-27-30)24(31)29-11-3-10-28(12-13-29)22-14-19-4-1-2-5-20(19)15-22/h1-2,4-9,17,22H,3,10-16H2
• InChIKey: RMYNRAQBLRVVBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{1-[(4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.87715024
• LogD (pH = 7.4): 2.6491308
• Log P: 3.5911171
• 摩尔折射率: 129.9101 cm^3
• 极化性: 44.357162 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 2.58
• LOG S: -4.53
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4