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

• ChemBase编号: 330538
• 分子式: C16H20FN5O
• 平均质量: 317.3613032
• 单一同位素质量: 317.16518851
• SMILES: c1(cc([nH]n1)N)C(=O)NCC1CN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)N)NCC1CCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C16H20FN5O/c17-13-4-2-1-3-12(13)10-22-6-5-11(9-22)8-19-16(23)14-7-15(18)21-20-14/h1-4,7,11H,5-6,8-10H2,(H,19,23)(H3,18,20,21)
• InChIKey: VHVMMOUIOWPONL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): -1.6014616
• LogD (pH = 7.4): 0.16969283
• Log P: 0.84063524
• 摩尔折射率: 87.7005 cm^3
• 极化性: 32.24628 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
• Acid pKa: 9.791879
• 质子受体: 4

Provided by Chembridge

• 质子供体: 3
• Log P: 0.04
• LOG S: -2.86
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3