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

• ChemBase编号: 512494
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(c2cc(n(n2)C)C(=O)NCCCOC(C)C)c(nn(c1C)C)C
• Canonical SMILES: CC(OCCCNC(=O)c1cc(nn1C)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C17H27N5O2/c1-11(2)24-9-7-8-18-17(23)15-10-14(20-22(15)6)16-12(3)19-21(5)13(16)4/h10-11H,7-9H2,1-6H3,(H,18,23)
• InChIKey: MNJNZTNRWBPKPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.652257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97263134
• LogD (pH = 7.4): 0.97364485
• Log P: 0.9736578
• 摩尔折射率: 117.2991 cm^3
• 极化性: 36.530968 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.22
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7