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

• ChemBase编号: 447658
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)N1[C@@H](CO)CCC1
• Canonical SMILES: OC[C@H]1CCCN1C(=O)Nc1cc(nn1Cc1cccc(c1)C)C
• InChI: InChI=1S/C18H24N4O2/c1-13-5-3-6-15(9-13)11-22-17(10-14(2)20-22)19-18(24)21-8-4-7-16(21)12-23/h3,5-6,9-10,16,23H,4,7-8,11-12H2,1-2H3,(H,19,24)/t16-/m1/s1
• InChIKey: UELUHLDNGWEUBK-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-(hydroxymethyl)-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}pyrrolidine-1-carboxamide
• IUPAC传统名: (2R)-2-(hydroxymethyl)-N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}pyrrolidine-1-carboxamide
• 别名: (2R)-2-(hydroxymethyl)-N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.169935
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9861544
• LogD (pH = 7.4): 1.9866343
• Log P: 1.986641
• 摩尔折射率: 105.2966 cm^3
• 极化性: 35.296593 Å^3
• 极化表面积: 70.39 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: 1.46
• LOG S: -2.84
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4