N,1,3-trimethyl-N-{1-[1-(3-methylbutyl)piperidin-4-yl]-2-phenylethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 471897
• 分子式: C25H38N4O
• 平均质量: 410.59542
• 单一同位素质量: 410.30456186
• SMILES: c1(C(=O)N(C(C2CCN(CC2)CCC(C)C)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: CC(CCN1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1)C
• InChI: InChI=1S/C25H38N4O/c1-19(2)11-14-29-15-12-22(13-16-29)23(18-21-9-7-6-8-10-21)27(4)25(30)24-17-20(3)26-28(24)5/h6-10,17,19,22-23H,11-16,18H2,1-5H3
• InChIKey: SZHXDXSEDBMERH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48946977
• LogD (pH = 7.4): 1.58706
• Log P: 3.921696
• 摩尔折射率: 136.0313 cm^3
• 极化性: 47.842823 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.86
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7