N-(1-{7-[(3-fluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-2-carboxamide

• ChemBase编号: 462841
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: c1(n2c(nn1)CCN(Cc1cc(F)ccc1)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)C
• InChI: InChI=1S/C20H22FN5O2/c1-14(22-20(27)17-6-3-11-28-17)19-24-23-18-7-8-25(9-10-26(18)19)13-15-4-2-5-16(21)12-15/h2-6,11-12,14H,7-10,13H2,1H3,(H,22,27)
• InChIKey: MJZNPHGLDSSYIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(3-fluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-2-carboxamide
• IUPAC传统名: N-(1-{7-[(3-fluorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-2-carboxamide
• 别名: N-{1-[7-(3-fluorobenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.987584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82532144
• LogD (pH = 7.4): 0.928484
• Log P: 1.5661931
• 摩尔折射率: 104.3543 cm^3
• 极化性: 38.398506 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.91
• LOG S: -4.09
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5