N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 625509
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCn1nc(cc1C)C)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C19H25N5O2/c1-14-10-15(2)24(22-14)9-5-8-21-19(26)16-11-18(25)23(12-16)13-17-6-3-4-7-20-17/h3-4,6-7,10,16H,5,8-9,11-13H2,1-2H3,(H,21,26)
• InChIKey: OPXPXZHXCYMXTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.33904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37254864
• LogD (pH = 7.4): -0.35206926
• Log P: -0.35180306
• 摩尔折射率: 109.4919 cm^3
• 极化性: 37.631695 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -1.61
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7