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

• ChemBase编号: 863901
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)C1c2c(c3c1cccc3)cccc2)C
• Canonical SMILES: O=C(C1c2ccccc2c2c1cccc2)NC(c1nnc2n1CCNCC2)C
• InChI: InChI=1S/C22H23N5O/c1-14(21-26-25-19-10-11-23-12-13-27(19)21)24-22(28)20-17-8-4-2-6-15(17)16-7-3-5-9-18(16)20/h2-9,14,20,23H,10-13H2,1H3,(H,24,28)
• InChIKey: FPUAAOLMNAORAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.959825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4425287
• LogD (pH = 7.4): 0.042498704
• Log P: 1.5866586
• 摩尔折射率: 109.6388 cm^3
• 极化性: 42.657578 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -4.52
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3