1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one

• ChemBase编号: 491588
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCN(Cc2cc(Cl)ccc2)CC1)C)C
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H25ClN4O/c1-14-15(2)21-22-18(14)6-7-19(25)24-10-8-23(9-11-24)13-16-4-3-5-17(20)12-16/h3-5,12H,6-11,13H2,1-2H3,(H,21,22)
• InChIKey: KUCDCSSAQCUHEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
• 别名: 1-(3-chlorobenzyl)-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperazine

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.014841
• LogD (pH = 7.4): 2.7382448
• Log P: 2.7626922
• 摩尔折射率: 102.5042 cm^3
• 极化性: 38.85652 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.38
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5