5-amino-N-[2-(1-methylpiperidin-3-yl)ethyl]-4-phenyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 494848
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C18H25N5O/c1-23-11-5-6-13(12-23)9-10-20-18(24)16-15(17(19)22-21-16)14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,20,24)(H3,19,21,22)
• InChIKey: NOWKRKAPEUEZMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-[2-(1-methylpiperidin-3-yl)ethyl]-4-phenyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-[2-(1-methylpiperidin-3-yl)ethyl]-4-phenyl-1H-pyrazole-3-carboxamide
• 别名: 5-amino-N-[2-(1-methylpiperidin-3-yl)ethyl]-4-phenyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.388863
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7814653
• LogD (pH = 7.4): -0.4241019
• Log P: 1.4638617
• 摩尔折射率: 97.3085 cm^3
• 极化性: 37.601048 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: 1.0
• LOG S: -2.44
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5