1-cycloheptyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 334011
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1nnn(c1)C1CCCCCC1)Cc1ccncc1
• InChI: InChI=1S/C21H28N6O2/c28-20-8-7-17(23-20)14-26(13-16-9-11-22-12-10-16)21(29)19-15-27(25-24-19)18-5-3-1-2-4-6-18/h9-12,15,17-18H,1-8,13-14H2,(H,23,28)/t17-/m0/s1
• InChIKey: AODMTQQJQIEOPH-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-cycloheptyl-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.644932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.653745
• LogD (pH = 7.4): 1.7617258
• Log P: 1.7633455
• 摩尔折射率: 119.8482 cm^3
• 极化性: 41.437794 Å^3
• 极化表面积: 93.01 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: 1.09
• LOG S: -3.14
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6