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

• ChemBase编号: 779410
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(Cc1cscc1)CC2
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)Cc1cscc1
• InChI: InChI=1S/C20H29N5OS/c26-20(17-4-2-1-3-5-17)21-9-6-18-22-23-19-7-10-24(11-12-25(18)19)14-16-8-13-27-15-16/h8,13,15,17H,1-7,9-12,14H2,(H,21,26)
• InChIKey: QZFVBGUTKWWEHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclohexanecarboxamide
• 别名: N-{2-[7-(3-thienylmethyl)-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: 15.439071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39473614
• LogD (pH = 7.4): 1.3693943
• Log P: 2.0712628
• 摩尔折射率: 109.59 cm^3
• 极化性: 41.416607 Å^3
• 极化表面积: 63.05 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: 1.23
• LOG S: -4.01
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6