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

• ChemBase编号: 559156
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(CC2)Cc1ccc(N(C)C)cc1
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H32N6O/c1-26(2)19-8-6-17(7-9-19)16-27-13-11-21-25-24-20(28(21)15-14-27)10-12-23-22(29)18-4-3-5-18/h6-9,18H,3-5,10-16H2,1-2H3,(H,23,29)
• InChIKey: DRIRPCZJSNQIOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.505552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0938028
• LogD (pH = 7.4): 0.74704343
• Log P: 1.5097274
• 摩尔折射率: 117.7108 cm^3
• 极化性: 43.893238 Å^3
• 极化表面积: 66.29 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: 0.17
• LOG S: -4.2
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6