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

• ChemBase编号: 601011
• 分子式: C24H36FN5O
• 平均质量: 429.5739432
• 单一同位素质量: 429.29038902
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)cn(nc1)C(C)C
• Canonical SMILES: CN(CCN(C(=O)c1cnn(c1)C(C)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H36FN5O/c1-19(2)30-18-22(14-26-30)24(31)29(13-12-27(3)4)16-20-8-7-11-28(15-20)17-21-9-5-6-10-23(21)25/h5-6,9-10,14,18-20H,7-8,11-13,15-17H2,1-4H3
• InChIKey: GORUTORTTMGREQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4314477
• LogD (pH = 7.4): 1.0877796
• Log P: 2.8872645
• 摩尔折射率: 136.019 cm^3
• 极化性: 47.243313 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -2.71
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7