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

• ChemBase编号: 334063
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n12c(nnc1CCN(CC2)CC1CCCCC1)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCc1nnc2n1CCN(CC2)CC1CCCCC1
• InChI: InChI=1S/C19H31N5O2/c25-19(16-7-11-26-14-16)20-12-18-22-21-17-6-8-23(9-10-24(17)18)13-15-4-2-1-3-5-15/h15-16H,1-14H2,(H,20,25)
• InChIKey: NEZVPGAAGNMRTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.235052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.707329
• LogD (pH = 7.4): -1.0869044
• Log P: 0.46246055
• 摩尔折射率: 101.7107 cm^3
• 极化性: 38.670147 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.27
• LOG S: -2.15
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5