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

• ChemBase编号: 410488
• 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(Cc3cnccc3)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)C(=O)N(C(C1CCN(CC1)Cc1cccnc1)Cc1ccccc1)C)C
• InChI: InChI=1S/C26H33N5O/c1-20-16-25(30(3)28-20)26(32)29(2)24(17-21-8-5-4-6-9-21)23-11-14-31(15-12-23)19-22-10-7-13-27-18-22/h4-10,13,16,18,23-24H,11-12,14-15,17,19H2,1-3H3
• InChIKey: WBFZCHZTNDUKFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-{2-phenyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2,5-trimethyl-N-{2-phenyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl}pyrazole-3-carboxamide
• 别名: N,1,3-trimethyl-N-{2-phenyl-1-[1-(3-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): 0.10722429
• LogD (pH = 7.4): 1.8798358
• Log P: 2.8175786
• 摩尔折射率: 140.0648 cm^3
• 极化性: 49.164112 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: -4.03
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7