N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 419602
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1cc(no1)c1ncccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C18H21N7O2/c19-12-4-6-13(7-5-12)25-11-17(22-24-25)18(26)21-10-14-9-16(23-27-14)15-3-1-2-8-20-15/h1-3,8-9,11-13H,4-7,10,19H2,(H,21,26)/t12-,13+
• InChIKey: AWUDYGYPLDBHFM-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.438572
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0314925
• LogD (pH = 7.4): -1.7416205
• Log P: 0.7664183
• 摩尔折射率: 109.4301 cm^3
• 极化性: 38.367115 Å^3
• 极化表面积: 124.75 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: 7
• 质子供体: 2
• Log P: -1.13
• LOG S: -2.22
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 5