1-[(3-fluorophenyl)methyl]-4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-1,4-diazepane

• ChemBase编号: 476011
• 分子式: C21H25FN6O
• 平均质量: 396.4612032
• 单一同位素质量: 396.20738767
• SMILES: c12n(c(cc(n1)C(=O)N1CCN(Cc3cc(F)ccc3)CCC1)C(C)C)ncn2
• Canonical SMILES: Fc1cccc(c1)CN1CCCN(CC1)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C21H25FN6O/c1-15(2)19-12-18(25-21-23-14-24-28(19)21)20(29)27-8-4-7-26(9-10-27)13-16-5-3-6-17(22)11-16/h3,5-6,11-12,14-15H,4,7-10,13H2,1-2H3
• InChIKey: TWICKBPCJFARQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-1,4-diazepane
• 别名: 5-{[4-(3-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2336588
• LogD (pH = 7.4): 2.6077654
• Log P: 2.7577062
• 摩尔折射率: 121.9945 cm^3
• 极化性: 40.92769 Å^3
• 极化表面积: 66.63 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: 1.11
• LOG S: -3.04
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4