N-[(3R,4S)-1-cyclohexyl-4-cyclopropylpyrrolidin-3-yl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 778929
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2[nH]nnc2)C1)C1CC1)C1CCCCC1
• Canonical SMILES: O=C(c1cnn[nH]1)N[C@H]1CN(C[C@@H]1C1CC1)C1CCCCC1
• InChI: InChI=1S/C16H25N5O/c22-16(14-8-17-20-19-14)18-15-10-21(9-13(15)11-6-7-11)12-4-2-1-3-5-12/h8,11-13,15H,1-7,9-10H2,(H,18,22)(H,17,19,20)/t13-,15+/m1/s1
• InChIKey: VUGDOJXJRPZXNL-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.946703
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1417615
• LogD (pH = 7.4): -0.6114036
• Log P: -0.59351945
• 摩尔折射率: 85.3187 cm^3
• 极化性: 32.397682 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.92
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4