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

• ChemBase编号: 605945
• 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)N(CC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1n[nH]c(c1c1ccccc1)N)C
• InChI: InChI=1S/C18H25N5O/c1-22-10-6-7-13(11-22)12-23(2)18(24)16-15(17(19)21-20-16)14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H3,19,20,21)
• InChIKey: BGMQJCXBOZJRQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.283684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7053596
• LogD (pH = 7.4): -0.039053705
• Log P: 1.3978266
• 摩尔折射率: 97.5054 cm^3
• 极化性: 37.60101 Å^3
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.02
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 4