N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 482945
• 分子式: C22H31ClN4O
• 平均质量: 402.96074
• 单一同位素质量: 402.21863931
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)cn(nc1)C(C)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C22H31ClN4O/c1-17(2)27-16-20(13-24-27)22(28)25(3)14-19-5-4-11-26(15-19)12-10-18-6-8-21(23)9-7-18/h6-9,13,16-17,19H,4-5,10-12,14-15H2,1-3H3
• InChIKey: IDQSBAHMYUZLJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-1-isopropyl-N-methylpyrazole-4-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-1-isopropyl-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3983138
• LogD (pH = 7.4): 1.9728291
• Log P: 3.618624
• 摩尔折射率: 127.3433 cm^3
• 极化性: 44.166378 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.88
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6