ethyl 2-(1-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}piperidin-2-yl)acetate

• ChemBase编号: 647654
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)n[nH]c(c1)Cn1nc(cc1C)C
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1n[nH]c(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H27N5O3/c1-4-27-18(25)11-16-7-5-6-8-23(16)19(26)17-10-15(20-21-17)12-24-14(3)9-13(2)22-24/h9-10,16H,4-8,11-12H2,1-3H3,(H,20,21)
• InChIKey: VDXMEMBNKXMARA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}piperidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(1-{5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}piperidin-2-yl)acetate
• 别名: ethyl [1-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-2-piperidinyl]acetate

理论计算性质

JChem

• Acid pKa: 9.107749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4895729
• LogD (pH = 7.4): 1.4841139
• Log P: 1.4923697
• 摩尔折射率: 113.4938 cm^3
• 极化性: 38.329803 Å^3
• 极化表面积: 93.11 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: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -5.46
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 5