1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 477826
• 分子式: C19H23ClN4
• 平均质量: 342.86572
• 单一同位素质量: 342.16112444
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)Cc1c(CC)nn(c1Cl)C)c1ccccc1
• InChI: InChI=1S/C19H23ClN4/c1-3-17-16(18(20)23(2)22-17)13-24-11-9-19(14-21,10-12-24)15-7-5-4-6-8-15/h4-8H,3,9-13H2,1-2H3
• InChIKey: YCKWJLHBVNFGNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7107099
• LogD (pH = 7.4): 3.1385863
• Log P: 3.3143418
• 摩尔折射率: 109.4856 cm^3
• 极化性: 37.520073 Å^3
• 极化表面积: 44.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.31
• 极化表面积: 44.85 Å^2
• 可自由旋转的化学键: 4