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

• ChemBase编号: 339871
• 分子式: C25H35FN4O2
• 平均质量: 442.5694032
• 单一同位素质量: 442.2744046
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(F)cccc3)CC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H35FN4O2/c1-19(2)30-17-22(14-27-30)25(31)29(18-23-7-5-13-32-23)15-20-9-11-28(12-10-20)16-21-6-3-4-8-24(21)26/h3-4,6,8,14,17,19-20,23H,5,7,9-13,15-16,18H2,1-2H3
• InChIKey: YVGBYHVRIHXHGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-1-isopropyl-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-1-isopropyl-N-(tetrahydro-2-furanylmethyl)-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): 0.7558845
• LogD (pH = 7.4): 2.522481
• Log P: 3.2456522
• 摩尔折射率: 136.3534 cm^3
• 极化性: 47.533226 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.44
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7