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

• ChemBase编号: 834891
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1n[nH]c(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C17H25N5O2/c1-12-7-13(2)22(20-12)10-15-8-16(19-18-15)17(23)21-6-4-5-14(9-21)11-24-3/h7-8,14H,4-6,9-11H2,1-3H3,(H,18,19)
• InChIKey: RHIQXDJTDBVXOO-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-(methoxymethyl)piperidine
• IUPAC传统名: 1-{5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-3-(methoxymethyl)piperidine
• 别名: 1-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-3-(methoxymethyl)piperidine

理论计算性质

JChem

• Acid pKa: 9.126902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8250897
• LogD (pH = 7.4): 0.8199776
• Log P: 0.82788193
• 摩尔折射率: 104.5746 cm^3
• 极化性: 34.55192 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -4.59
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4