(2S,4R)-4-benzamido-N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 505763
• 分子式: C19H24ClN5O2
• 平均质量: 389.87916
• 单一同位素质量: 389.16185271
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)[C@H]1NC[C@H](NC(=O)c2ccccc2)C1
• Canonical SMILES: O=C([C@H]1NC[C@@H](C1)NC(=O)c1ccccc1)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C19H24ClN5O2/c1-12-17(20)13(2)25(24-12)9-8-21-19(27)16-10-15(11-22-16)23-18(26)14-6-4-3-5-7-14/h3-7,15-16,22H,8-11H2,1-2H3,(H,21,27)(H,23,26)/t15-,16+/m1/s1
• InChIKey: KDVNOACIZRBYDT-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-benzamido-N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-benzamido-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-(benzoylamino)-N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.352278
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1271036
• LogD (pH = 7.4): -0.6417372
• Log P: 0.90259075
• 摩尔折射率: 115.4113 cm^3
• 极化性: 39.920906 Å^3
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.81
• LOG S: -3.59
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6