N-(propan-2-yl)-3-propyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 367872
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1[nH]nc(c1)CCC)C(C)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H27N5O/c1-7-8-14-9-16(19-18-14)17(23)22(11(2)3)10-15-12(4)20-21(6)13(15)5/h9,11H,7-8,10H2,1-6H3,(H,18,19)
• InChIKey: GTJIZBKVWRFNFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-3-propyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-isopropyl-5-propyl-N-[(trimethylpyrazol-4-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: N-isopropyl-3-propyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.760468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0263307
• LogD (pH = 7.4): 2.0266747
• Log P: 2.0285456
• 摩尔折射率: 104.7387 cm^3
• 极化性: 34.47723 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 2.25
• LOG S: -3.44
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6