N,1,3-trimethyl-N-{2-phenyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 369136
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: c1(C(=O)N(C(C2CCN(Cc3ccncc3)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)C(=O)N(C(C1CCN(CC1)Cc1ccncc1)Cc1ccccc1)C)C
• InChI: InChI=1S/C26H33N5O/c1-20-17-25(30(3)28-20)26(32)29(2)24(18-21-7-5-4-6-8-21)23-11-15-31(16-12-23)19-22-9-13-27-14-10-22/h4-10,13-14,17,23-24H,11-12,15-16,18-19H2,1-3H3
• InChIKey: SJPWJDNXSVGVRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-{2-phenyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2,5-trimethyl-N-{2-phenyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl}pyrazole-3-carboxamide
• 别名: N,1,3-trimethyl-N-{2-phenyl-1-[1-(4-pyridinylmethyl)-4-piperidinyl]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.027329568
• LogD (pH = 7.4): 1.7949024
• Log P: 2.8175786
• 摩尔折射率: 140.0648 cm^3
• 极化性: 49.163857 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -4.05
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7