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

• ChemBase编号: 453772
• 分子式: C13H23N5O2
• 平均质量: 281.35402
• 单一同位素质量: 281.185175
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCCO)CCC)[nH]nnc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1cnn[nH]1)CCCO
• InChI: InChI=1S/C13H23N5O2/c1-2-4-10-8-18(5-3-6-19)9-12(10)15-13(20)11-7-14-17-16-11/h7,10,12,19H,2-6,8-9H2,1H3,(H,15,20)(H,14,16,17)/t10-,12-/m0/s1
• InChIKey: LBECLBNJEHUNON-JQWIXIFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.953669
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8570032
• LogD (pH = 7.4): -2.2972586
• Log P: -2.330216
• 摩尔折射率: 77.3168 cm^3
• 极化性: 28.981716 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.47
• LOG S: -2.16
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 7