3-ethyl-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-4-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 505546
• 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)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H35FN4O2/c1-3-23-18(2)24(28-27-23)25(31)30(17-21-8-6-14-32-21)15-19-10-12-29(13-11-19)16-20-7-4-5-9-22(20)26/h4-5,7,9,19,21H,3,6,8,10-17H2,1-2H3,(H,27,28)
• InChIKey: ROCVGNDDDIGUHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-4-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-4-methyl-N-(oxolan-2-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-4-methyl-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7011595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1240535
• LogD (pH = 7.4): 2.890729
• Log P: 3.6139216
• 摩尔折射率: 126.1071 cm^3
• 极化性: 47.45963 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.92
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7