N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 543713
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCC(N1CCC(CC1)C)c1c(C)cccc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCC(c1ccccc1C)N1CCC(CC1)C
• InChI: InChI=1S/C22H32N4O/c1-4-7-18-14-20(25-24-18)22(27)23-15-21(19-9-6-5-8-17(19)3)26-12-10-16(2)11-13-26/h5-6,8-9,14,16,21H,4,7,10-13,15H2,1-3H3,(H,23,27)(H,24,25)
• InChIKey: NINVFSHACWHDKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[2-(2-methylphenyl)-2-(4-methyl-1-piperidinyl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.825295
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0269717
• LogD (pH = 7.4): 2.7498682
• Log P: 3.785924
• 摩尔折射率: 111.4511 cm^3
• 极化性: 42.31152 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.55
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7