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

• ChemBase编号: 819756
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: C(=O)(c1c(cc(n2nccc2)cc1)Cl)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1ccc(cc1Cl)n1cccn1)C
• InChI: InChI=1S/C17H21ClN4O2/c1-20(2)11-17(24)6-9-21(12-17)16(23)14-5-4-13(10-15(14)18)22-8-3-7-19-22/h3-5,7-8,10,24H,6,9,11-12H2,1-2H3
• InChIKey: ITJSHIZIZQMXRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.982714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0344586
• LogD (pH = 7.4): -0.43649024
• Log P: 1.1616145
• 摩尔折射率: 94.8639 cm^3
• 极化性: 36.44445 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 0.4
• LOG S: -2.08
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4