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

• ChemBase编号: 345694
• 分子式: C24H33FN4O2
• 平均质量: 428.5428232
• 单一同位素质量: 428.25875454
• SMILES: c1(n(nc(c1)C)C)C(=O)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H33FN4O2/c1-18-14-23(27(2)26-18)24(30)29(17-21-7-5-13-31-21)15-19-9-11-28(12-10-19)16-20-6-3-4-8-22(20)25/h3-4,6,8,14,19,21H,5,7,9-13,15-17H2,1-2H3
• InChIKey: KVGKHIGFJNKGOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.033764925
• LogD (pH = 7.4): 1.800468
• Log P: 2.5236406
• 摩尔折射率: 131.655 cm^3
• 极化性: 45.618748 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.69
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7