N,1-dimethyl-N-{1-[1-(2-methylpyridine-3-carbonyl)piperidin-4-yl]-2-phenylethyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 846819
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3c(nccc3)C)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)C(=O)c1cccnc1C)Cc1ccccc1)C
• InChI: InChI=1S/C26H31N5O2/c1-19-22(10-7-14-27-19)25(32)31-16-11-21(12-17-31)24(18-20-8-5-4-6-9-20)30(3)26(33)23-13-15-29(2)28-23/h4-10,13-15,21,24H,11-12,16-18H2,1-3H3
• InChIKey: CJPAGAWPBZQWGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{1-[1-(2-methylpyridine-3-carbonyl)piperidin-4-yl]-2-phenylethyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-{1-[1-(2-methylpyridine-3-carbonyl)piperidin-4-yl]-2-phenylethyl}pyrazole-3-carboxamide
• 别名: N,1-dimethyl-N-(1-{1-[(2-methyl-3-pyridinyl)carbonyl]-4-piperidinyl}-2-phenylethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.595423
• LogD (pH = 7.4): 2.63943
• Log P: 2.6400235
• 摩尔折射率: 140.1444 cm^3
• 极化性: 48.633923 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -5.01
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6