2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 420649
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: n1(C(C(=O)N2CCC(c3c(c4cc(OC)ccc4)cn[nH]3)CC2)C)nc(cc1C)C
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C(n1nc(cc1C)C)C
• InChI: InChI=1S/C23H29N5O2/c1-15-12-16(2)28(26-15)17(3)23(29)27-10-8-18(9-11-27)22-21(14-24-25-22)19-6-5-7-20(13-19)30-4/h5-7,12-14,17-18H,8-11H2,1-4H3,(H,24,25)
• InChIKey: XNORGPHZIHENGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.060724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3237484
• LogD (pH = 7.4): 2.3261385
• Log P: 2.326169
• 摩尔折射率: 128.9236 cm^3
• 极化性: 45.739704 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: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -6.2
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4