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

• ChemBase编号: 566122
• 分子式: C29H32N6O2
• 平均质量: 496.60338
• 单一同位素质量: 496.25867429
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(Cc1cc3c(n(c4c3cccc4)CC)cc1)CC2
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN1CCc2n(CC1)c(nn2)CNC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C29H32N6O2/c1-4-34-25-8-6-5-7-22(25)24-16-21(9-10-26(24)34)18-33-12-11-27-31-32-28(35(27)14-13-33)17-30-29(36)23-15-19(2)37-20(23)3/h5-10,15-16H,4,11-14,17-18H2,1-3H3,(H,30,36)
• InChIKey: PONJAOHKRJLNII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.447083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6178224
• LogD (pH = 7.4): 2.375176
• Log P: 3.0319724
• 摩尔折射率: 147.1254 cm^3
• 极化性: 56.68427 Å^3
• 极化表面积: 81.12 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: 7
• 质子供体: 1
• Log P: 3.48
• LOG S: -7.12
• 极化表面积: 81.12 Å^2
• 可自由旋转的化学键: 5