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

• ChemBase编号: 337712
• 分子式: C27H33N5O
• 平均质量: 443.58382
• 单一同位素质量: 443.2685107
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(CC2)Cc1ccc(c2c(C)cccc2)cc1
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C27H33N5O/c1-20-5-2-3-8-24(20)22-11-9-21(10-12-22)19-31-16-14-26-30-29-25(32(26)18-17-31)13-15-28-27(33)23-6-4-7-23/h2-3,5,8-12,23H,4,6-7,13-19H2,1H3,(H,28,33)
• InChIKey: GYWYJPNYAROSCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-{[4-(2-methylphenyl)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-(2-methylphenyl)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-[(2'-methyl-4-biphenylyl)methyl]-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: 15.455036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0200796
• LogD (pH = 7.4): 2.791323
• Log P: 3.5623302
• 摩尔折射率: 133.4596 cm^3
• 极化性: 51.80836 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: 2.09
• LOG S: -5.7
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7