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

• ChemBase编号: 502059
• 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)c1cnccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C18H21N7O2/c19-13-3-5-14(6-4-13)25-11-17(22-24-25)18(26)21-10-15-8-16(23-27-15)12-2-1-7-20-9-12/h1-2,7-9,11,13-14H,3-6,10,19H2,(H,21,26)/t13-,14+
• InChIKey: YCWKFDSUTKAJCL-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyridin-3-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-3-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-3-ylisoxazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.44399
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.43335
• LogD (pH = 7.4): -2.1277208
• Log P: 0.3819544
• 摩尔折射率: 109.8021 cm^3
• 极化性: 38.360985 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: -1.08
• LOG S: -2.27
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 5