N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 387739
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(C(=O)N(Cc2cc(n[nH]2)C(C)(C)C)C)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C16H25N5O/c1-6-7-11-8-13(19-17-11)15(22)21(5)10-12-9-14(20-18-12)16(2,3)4/h8-9H,6-7,10H2,1-5H3,(H,17,19)(H,18,20)
• InChIKey: HNIYMTJCDAFXTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methyl-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.766618
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6507561
• LogD (pH = 7.4): 2.6496367
• Log P: 2.6514628
• 摩尔折射率: 88.7855 cm^3
• 极化性: 32.795773 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.63
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6