5-oxo-1-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 496091
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1[nH]n(c(=O)c1)c1ccccc1)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C21H23N5O2/c27-20-13-19(24-26(20)18-9-2-1-3-10-18)21(28)23-17-8-6-12-25(15-17)14-16-7-4-5-11-22-16/h1-5,7,9-11,13,17,24H,6,8,12,14-15H2,(H,23,28)
• InChIKey: XHWOECMTUUDQGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-oxo-1-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-2H-pyrazole-3-carboxamide
• 别名: 5-oxo-1-phenyl-N-[1-(2-pyridinylmethyl)-3-piperidinyl]-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 5.061958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27978247
• LogD (pH = 7.4): -0.0528608
• Log P: -0.17766316
• 摩尔折射率: 117.5039 cm^3
• 极化性: 40.80357 Å^3
• 极化表面积: 77.57 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: 0.58
• LOG S: -1.15
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 5