N,N-diethyl-2-(4-{4-[(3-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1H-1,2,3-triazol-1-yl)acetamide

• ChemBase编号: 559548
• 分子式: C21H29FN6O2
• 平均质量: 416.4923632
• 单一同位素质量: 416.23360242
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N1CCN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCCN(CC1)Cc1cccc(c1)F)CC
• InChI: InChI=1S/C21H29FN6O2/c1-3-26(4-2)20(29)16-28-15-19(23-24-28)21(30)27-10-6-9-25(11-12-27)14-17-7-5-8-18(22)13-17/h5,7-8,13,15H,3-4,6,9-12,14,16H2,1-2H3
• InChIKey: KFEMXGLIZQRJCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.20554897
• LogD (pH = 7.4): 1.1628598
• Log P: 1.3103359
• 摩尔折射率: 124.7601 cm^3
• 极化性: 42.511513 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.01
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5