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

• ChemBase编号: 377244
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(CC2)Cc1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C25H37N5O/c1-19(2)21-10-8-20(9-11-21)18-29-15-13-24-28-27-23(30(24)17-16-29)12-14-26-25(31)22-6-4-3-5-7-22/h8-11,19,22H,3-7,12-18H2,1-2H3,(H,26,31)
• InChIKey: MUDAPYIUTYQDKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-{[4-(propan-2-yl)phenyl]methyl}-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-[(4-isopropylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide
• 别名: N-{2-[7-(4-isopropylbenzyl)-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: 15.579287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0086296
• LogD (pH = 7.4): 2.7788038
• Log P: 3.53583
• 摩尔折射率: 126.675 cm^3
• 极化性: 48.201817 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -5.4
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6