N-{1-[(3-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-3-acetamidopyrrolidine-1-carboxamide

• ChemBase编号: 515319
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: c1(n(nc(c1)C)Cc1cc(Cl)ccc1)NC(=O)N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)Nc1cc(nn1Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C18H22ClN5O2/c1-12-8-17(24(22-12)10-14-4-3-5-15(19)9-14)21-18(26)23-7-6-16(11-23)20-13(2)25/h3-5,8-9,16H,6-7,10-11H2,1-2H3,(H,20,25)(H,21,26)
• InChIKey: AIERXSIJFGCLGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-3-acetamidopyrrolidine-1-carboxamide
• IUPAC传统名: N-{2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl}-3-acetamidopyrrolidine-1-carboxamide
• 别名: 3-(acetylamino)-N-[1-(3-chlorobenzyl)-3-methyl-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.18729
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2713795
• LogD (pH = 7.4): 1.2718596
• Log P: 1.2718664
• 摩尔折射率: 111.5169 cm^3
• 极化性: 37.875347 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.82
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4