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

• ChemBase编号: 401163
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(Cc1c(O)cccc1)CC2
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc2n1CCN(CC2)Cc1ccccc1O
• InChI: InChI=1S/C20H27N5O2/c26-17-7-2-1-4-16(17)14-24-11-9-19-23-22-18(25(19)13-12-24)8-10-21-20(27)15-5-3-6-15/h1-2,4,7,15,26H,3,5-6,8-14H2,(H,21,27)
• InChIKey: NVHAXBJXCQGLQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2-hydroxyphenyl)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-[(2-hydroxyphenyl)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-hydroxybenzyl)-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: 8.198491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9480503
• LogD (pH = 7.4): -0.2957791
• Log P: 0.35184786
• 摩尔折射率: 105.2631 cm^3
• 极化性: 39.68346 Å^3
• 极化表面积: 83.28 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: 6
• 质子供体: 2
• Log P: -0.71
• LOG S: -3.07
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6