(2S,4R)-N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 588036
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: C(=O)(N1C[C@@H](C[C@H]1CO)N(C)C)Nc1n(ncc1)Cc1cc(Cl)ccc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)Nc1ccnn1Cc1cccc(c1)Cl)N(C)C
• InChI: InChI=1S/C18H24ClN5O2/c1-22(2)15-9-16(12-25)23(11-15)18(26)21-17-6-7-20-24(17)10-13-4-3-5-14(19)8-13/h3-8,15-16,25H,9-12H2,1-2H3,(H,21,26)/t15-,16+/m1/s1
• InChIKey: JXZUKQKKHPELLZ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S,4R)-N-{2-[(3-chlorophenyl)methyl]pyrazol-3-yl}-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• 别名: (2S,4R)-N-[1-(3-chlorobenzyl)-1H-pyrazol-5-yl]-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.173684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3666718
• LogD (pH = 7.4): 0.3850073
• Log P: 1.5069431
• 摩尔折射率: 113.5134 cm^3
• 极化性: 38.872307 Å^3
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.4
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 5