3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 345177
• 分子式: C22H28ClN5
• 平均质量: 397.94422
• 单一同位素质量: 397.2033236
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(c2c(c3ccc(cc3)Cl)cn[nH]2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)Cl)C
• InChI: InChI=1S/C22H28ClN5/c1-4-28-16(3)21(15(2)26-28)14-27-11-5-6-18(13-27)22-20(12-24-25-22)17-7-9-19(23)10-8-17/h7-10,12,18H,4-6,11,13-14H2,1-3H3,(H,24,25)
• InChIKey: QHNXDUIZOIXQEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-[4-(4-chlorophenyl)-2H-pyrazol-3-yl]-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine
• 别名: 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.394528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44851005
• LogD (pH = 7.4): 1.934596
• Log P: 3.7404895
• 摩尔折射率: 128.2636 cm^3
• 极化性: 45.248207 Å^3
• 极化表面积: 49.74 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: 4.02
• LOG S: -6.3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4