N-{1-[(2-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}pyrrolidine-2-carboxamide

• ChemBase编号: 444074
• 分子式: C16H19ClN4O
• 平均质量: 318.80126
• 单一同位素质量: 318.12473893
• SMILES: c1(n(nc(c1)C)Cc1c(Cl)cccc1)NC(=O)C1NCCC1
• Canonical SMILES: O=C(C1CCCN1)Nc1cc(nn1Cc1ccccc1Cl)C
• InChI: InChI=1S/C16H19ClN4O/c1-11-9-15(19-16(22)14-7-4-8-18-14)21(20-11)10-12-5-2-3-6-13(12)17/h2-3,5-6,9,14,18H,4,7-8,10H2,1H3,(H,19,22)
• InChIKey: NVQHYNHXBPEKEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.065421
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.85681456
• LogD (pH = 7.4): 0.25113904
• Log P: 2.3141994
• 摩尔折射率: 98.5072 cm^3
• 极化性: 33.33377 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.69
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4