1-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-3-propoxypiperidine

• ChemBase编号: 631584
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)c1n[nH]c(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H27N5O2/c1-4-8-25-16-6-5-7-22(12-16)18(24)17-10-15(19-20-17)11-23-14(3)9-13(2)21-23/h9-10,16H,4-8,11-12H2,1-3H3,(H,19,20)
• InChIKey: ILUAAPSNAWEEEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-3-propoxypiperidine
• IUPAC传统名: 1-{5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-3-propoxypiperidine
• 别名: 1-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-3-propoxypiperidine

理论计算性质

JChem

• Acid pKa: 9.116758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6596632
• LogD (pH = 7.4): 1.6543692
• Log P: 1.6624577
• 摩尔折射率: 108.9072 cm^3
• 极化性: 36.38676 Å^3
• 极化表面积: 76.04 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: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -5.09
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4