4-[({1-[(4-chlorophenyl)methyl]piperidin-3-yl}amino)methyl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 683191
• 分子式: C24H29ClN4O
• 平均质量: 424.96626
• 单一同位素质量: 424.20298925
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CNC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NCc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C24H29ClN4O/c1-18-23(24(30)29(27(18)2)22-8-4-3-5-9-22)15-26-21-7-6-14-28(17-21)16-19-10-12-20(25)13-11-19/h3-5,8-13,21,26H,6-7,14-17H2,1-2H3
• InChIKey: DHPXLLJFSCFCJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({1-[(4-chlorophenyl)methyl]piperidin-3-yl}amino)methyl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-[({1-[(4-chlorophenyl)methyl]piperidin-3-yl}amino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-({[1-(4-chlorobenzyl)-3-piperidinyl]amino}methyl)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15381745
• LogD (pH = 7.4): 2.0036602
• Log P: 3.4721766
• 摩尔折射率: 123.6284 cm^3
• 极化性: 47.566204 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.04
• 极化表面积: 42.2 Å^2
• 可自由旋转的化学键: 6