4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 382597
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(C(=O)N2CCC(c3c(c4cc(OC)ccc4)cn[nH]3)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)OC
• InChI: InChI=1S/C22H27N5O2/c1-3-5-17-13-20(25-24-17)22(28)27-10-8-15(9-11-27)21-19(14-23-26-21)16-6-4-7-18(12-16)29-2/h4,6-7,12-15H,3,5,8-11H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: XETUWEVTRWCSEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]-1-(5-propyl-2H-pyrazole-3-carbonyl)piperidine
• 别名: 4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.769073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.678662
• LogD (pH = 7.4): 2.6770632
• Log P: 2.6788728
• 摩尔折射率: 114.341 cm^3
• 极化性: 43.76587 Å^3
• 极化表面积: 86.9 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: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.96
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 6