5-amino-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 724301
• 分子式: C17H22FN5O
• 平均质量: 331.3878832
• 单一同位素质量: 331.18083857
• SMILES: c1(cc([nH]n1)N)C(=O)NCC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)N)NCC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C17H22FN5O/c18-14-6-2-1-5-13(14)11-23-7-3-4-12(10-23)9-20-17(24)15-8-16(19)22-21-15/h1-2,5-6,8,12H,3-4,7,9-11H2,(H,20,24)(H3,19,21,22)
• InChIKey: NIBIOXWJFUPQDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1H-pyrazole-3-carboxamide
• 别名: 5-amino-N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.791681
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0573511
• LogD (pH = 7.4): 0.70450896
• Log P: 1.2950482
• 摩尔折射率: 92.3015 cm^3
• 极化性: 34.0796 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.43
• LOG S: -1.98
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5