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

• ChemBase编号: 546222
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(CC2)CC1CCCCC1
• Canonical SMILES: O=C(C1CCCO1)NCCc1nnc2n1CCN(CC2)CC1CCCCC1
• InChI: InChI=1S/C20H33N5O2/c26-20(17-7-4-14-27-17)21-10-8-18-22-23-19-9-11-24(12-13-25(18)19)15-16-5-2-1-3-6-16/h16-17H,1-15H2,(H,21,26)
• InChIKey: DLPCGAJVEMRYJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(cyclohexylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}oxolane-2-carboxamide
• IUPAC传统名: N-{2-[7-(cyclohexylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}oxolane-2-carboxamide
• 别名: N-{2-[7-(cyclohexylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.893817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.180308
• LogD (pH = 7.4): -0.5777263
• Log P: 1.0107609
• 摩尔折射率: 106.1541 cm^3
• 极化性: 40.50797 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 0.47
• LOG S: -2.78
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6