1-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-3-[(dimethylamino)methyl]pyrrolidin-3-ol

• ChemBase编号: 790858
• 分子式: C16H20ClN5O2
• 平均质量: 349.8153
• 单一同位素质量: 349.13055259
• SMILES: C(=O)(c1c(cc(n2cnnc2)cc1)Cl)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1ccc(cc1Cl)n1cnnc1)C
• InChI: InChI=1S/C16H20ClN5O2/c1-20(2)8-16(24)5-6-21(9-16)15(23)13-4-3-12(7-14(13)17)22-10-18-19-11-22/h3-4,7,10-11,24H,5-6,8-9H2,1-2H3
• InChIKey: VUIQCWZIOINADU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 1-[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• 别名: 1-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-3-[(dimethylamino)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.317643
• LogD (pH = 7.4): -1.7195969
• Log P: -0.121491164
• 摩尔折射率: 104.6668 cm^3
• 极化性: 35.595654 Å^3
• 极化表面积: 74.49 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: 1
• Log P: -0.39
• LOG S: -2.73
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4