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

• ChemBase编号: 392432
• 分子式: C22H30FN5O
• 平均质量: 399.5049032
• 单一同位素质量: 399.24343883
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(CC2)CC1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)CC1CCCCC1
• InChI: InChI=1S/C22H30FN5O/c23-19-8-6-18(7-9-19)22(29)24-12-10-20-25-26-21-11-13-27(14-15-28(20)21)16-17-4-2-1-3-5-17/h6-9,17H,1-5,10-16H2,(H,24,29)
• InChIKey: ZZRVMPSOFNRTCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.761334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62706405
• LogD (pH = 7.4): 0.975518
• Log P: 2.5640051
• 摩尔折射率: 113.3013 cm^3
• 极化性: 42.21011 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.1
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6