1-[(3-fluorophenyl)methyl]-4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1,4-diazepane

• ChemBase编号: 652686
• 分子式: C19H25FN6O
• 平均质量: 372.4398032
• 单一同位素质量: 372.20738767
• SMILES: c12C(C(=O)N3CCN(Cc4cc(F)ccc4)CCC3)CCCCn1nnn2
• Canonical SMILES: Fc1cccc(c1)CN1CCCN(CC1)C(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C19H25FN6O/c20-16-6-3-5-15(13-16)14-24-8-4-9-25(12-11-24)19(27)17-7-1-2-10-26-18(17)21-22-23-26/h3,5-6,13,17H,1-2,4,7-12,14H2
• InChIKey: CXMMQYSLFSLWSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1,4-diazepane
• 别名: 9-{[4-(3-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.03772759
• LogD (pH = 7.4): 1.5281973
• Log P: 1.7412595
• 摩尔折射率: 113.7244 cm^3
• 极化性: 37.981575 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.79
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3