N-[(3S,4R)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 782481
• 分子式: C14H22ClN5O2
• 平均质量: 327.80978
• 单一同位素质量: 327.14620265
• SMILES: n1c(n[nH]c1CCC(=O)N1C[C@H]([C@@H](C1)CCC)NC(=O)C)Cl
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C14H22ClN5O2/c1-3-4-10-7-20(8-11(10)16-9(2)21)13(22)6-5-12-17-14(15)19-18-12/h10-11H,3-8H2,1-2H3,(H,16,21)(H,17,18,19)/t10-,11-/m1/s1
• InChIKey: HYQRNFOJXNURDH-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[3-(5-chloro-2H-1,2,4-triazol-3-yl)propanoyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.375558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4257586
• LogD (pH = 7.4): 0.3837724
• Log P: 0.42632306
• 摩尔折射率: 84.9463 cm^3
• 极化性: 32.15364 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.22
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6