4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine

• ChemBase编号: 737895
• 分子式: C19H22ClN5
• 平均质量: 355.86448
• 单一同位素质量: 355.15637341
• SMILES: c1(n[nH]c(c1)C1CCN(Cc2n(ccn2)C)CC1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1n[nH]c(c1)C1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H22ClN5/c1-24-11-8-21-19(24)13-25-9-6-14(7-10-25)17-12-18(23-22-17)15-4-2-3-5-16(15)20/h2-5,8,11-12,14H,6-7,9-10,13H2,1H3,(H,22,23)
• InChIKey: MENVVMJTGYHRQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.48939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3282212
• LogD (pH = 7.4): 2.8320503
• Log P: 3.147556
• 摩尔折射率: 101.7757 cm^3
• 极化性: 39.900505 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 2.68
• LOG S: -3.08
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4