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

• ChemBase编号: 409792
• 分子式: C21H28FN5O2
• 平均质量: 401.4777232
• 单一同位素质量: 401.22270338
• SMILES: c1(n2c(nn1)CCN(Cc1cc(F)ccc1)CC2)C(NC(=O)C1CCOCC1)C
• Canonical SMILES: O=C(C1CCOCC1)NC(c1nnc2n1CCN(CC2)Cc1cccc(c1)F)C
• InChI: InChI=1S/C21H28FN5O2/c1-15(23-21(28)17-6-11-29-12-7-17)20-25-24-19-5-8-26(9-10-27(19)20)14-16-3-2-4-18(22)13-16/h2-4,13,15,17H,5-12,14H2,1H3,(H,23,28)
• InChIKey: QMRLKRRPUAORKB-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)oxane-4-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)oxane-4-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}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.865023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3187377
• LogD (pH = 7.4): 0.43506593
• Log P: 1.0727777
• 摩尔折射率: 110.0436 cm^3
• 极化性: 41.30216 Å^3
• 极化表面积: 72.28 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: -0.51
• LOG S: -3.39
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5