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

• ChemBase编号: 399832
• 分子式: C30H32N6O
• 平均质量: 492.61468
• 单一同位素质量: 492.26375967
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: O=C(c1ccccn1)NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1)C(C)C
• InChI: InChI=1S/C30H32N6O/c1-20(2)28(32-30(37)26-9-5-6-13-31-26)29-34-33-27-12-14-35(15-16-36(27)29)19-21-10-11-25-23(17-21)18-22-7-3-4-8-24(22)25/h3-11,13,17,20,28H,12,14-16,18-19H2,1-2H3,(H,32,37)
• InChIKey: LFTMKNJRZKLVKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.354215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7851967
• LogD (pH = 7.4): 3.5402915
• Log P: 4.1846914
• 摩尔折射率: 147.0291 cm^3
• 极化性: 56.599163 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 4.05
• LOG S: -6.58
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5