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

• ChemBase编号: 461416
• 分子式: C29H35N5O2
• 平均质量: 485.6205
• 单一同位素质量: 485.27907539
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(C(=O)c1cc(c3cc(ccc3)C)ccc1)CC2
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)C(=O)c1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C29H35N5O2/c1-21-7-5-10-23(19-21)24-11-6-12-25(20-24)29(36)33-16-14-27-32-31-26(34(27)18-17-33)13-15-30-28(35)22-8-3-2-4-9-22/h5-7,10-12,19-20,22H,2-4,8-9,13-18H2,1H3,(H,30,35)
• InChIKey: MIPYVTHRDIZNPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[3-(3-methylphenyl)benzoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide
• IUPAC传统名: N-(2-{7-[3-(3-methylphenyl)benzoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide
• 别名: N-(2-{7-[(3'-methyl-3-biphenylyl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.269468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8079805
• LogD (pH = 7.4): 3.808062
• Log P: 3.8080633
• 摩尔折射率: 142.9907 cm^3
• 极化性: 55.091763 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -7.6
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6