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

• ChemBase编号: 683045
• 分子式: C23H33FN4O2
• 平均质量: 416.5321232
• 单一同位素质量: 416.25875454
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(F)cccc3)CC2)CCOC)cn(nc1)C(C)C
• Canonical SMILES: COCCN(C(=O)c1cnn(c1)C(C)C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H33FN4O2/c1-18(2)28-17-21(14-25-28)23(29)27(12-13-30-3)15-19-8-10-26(11-9-19)16-20-6-4-5-7-22(20)24/h4-7,14,17-19H,8-13,15-16H2,1-3H3
• InChIKey: KJAFDQCPLDMBTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-1-isopropyl-N-(2-methoxyethyl)pyrazole-4-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-1-isopropyl-N-(2-methoxyethyl)-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): 0.29032
• LogD (pH = 7.4): 2.0569165
• Log P: 2.7800877
• 摩尔折射率: 129.1422 cm^3
• 极化性: 44.58052 Å^3
• 极化表面积: 50.6 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: 3.01
• LOG S: -3.59
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7