1-(cyclohexylmethyl)-6-oxo-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}piperidine-3-carboxamide

• ChemBase编号: 584742
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n12c(nnc1CCC2)CNC(=O)C1CN(C(=O)CC1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C19H29N5O2/c25-18-9-8-15(13-23(18)12-14-5-2-1-3-6-14)19(26)20-11-17-22-21-16-7-4-10-24(16)17/h14-15H,1-13H2,(H,20,26)
• InChIKey: HUCNPNDVLDAZSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-6-oxo-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-6-oxo-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}piperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.421068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29039156
• LogD (pH = 7.4): 0.2907607
• Log P: 0.29076576
• 摩尔折射率: 99.6487 cm^3
• 极化性: 37.67632 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.35
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5