N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 613296
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2[nH]nnc2)C1)C1CC1)C1CCOCC1
• Canonical SMILES: O=C(c1cnn[nH]1)N[C@H]1CN(C[C@@H]1C1CC1)C1CCOCC1
• InChI: InChI=1S/C15H23N5O2/c21-15(13-7-16-19-18-13)17-14-9-20(8-12(14)10-1-2-10)11-3-5-22-6-4-11/h7,10-12,14H,1-6,8-9H2,(H,17,21)(H,16,18,19)/t12-,14+/m1/s1
• InChIKey: XQIRYOCHQXBHLL-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-3H-1,2,3-triazole-4-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.9489183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9691837
• LogD (pH = 7.4): -2.4333258
• Log P: -2.407033
• 摩尔折射率: 82.78 cm^3
• 极化性: 31.283825 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.75
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4