1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine

• ChemBase编号: 630925
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(C(=O)N2CCC(Cn3ncc(c3)C)CC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCC(CC1)Cn1ncc(c1)C
• InChI: InChI=1S/C21H25N5O2/c1-15-11-23-26(13-15)14-16-6-8-25(9-7-16)21(27)19-12-22-24-20(19)17-4-3-5-18(10-17)28-2/h3-5,10-13,16H,6-9,14H2,1-2H3,(H,22,24)
• InChIKey: IFTWBRMQODSVPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-[(4-methylpyrazol-1-yl)methyl]piperidine
• 别名: 1-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 10.622603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.662441
• LogD (pH = 7.4): 2.6623313
• Log P: 2.6625912
• 摩尔折射率: 120.1282 cm^3
• 极化性: 41.84763 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.25
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5