methyl 2-(5-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate

• ChemBase编号: 863628
• 分子式: C17H24ClN5O2
• 平均质量: 365.85776
• 单一同位素质量: 365.16185271
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(c2[nH]nc(c2)CC(=O)OC)CC1
• Canonical SMILES: COC(=O)Cc1n[nH]c(c1)C1CCN(CC1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C17H24ClN5O2/c1-11-14(17(18)22(2)21-11)10-23-6-4-12(5-7-23)15-8-13(19-20-15)9-16(24)25-3/h8,12H,4-7,9-10H2,1-3H3,(H,19,20)
• InChIKey: UVRVEBOQXHIRPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(5-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate
• IUPAC传统名: methyl 2-(5-{1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate
• 别名: methyl (5-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate

理论计算性质

JChem

• Acid pKa: 13.11617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7617064
• LogD (pH = 7.4): 0.93139255
• Log P: 1.3798414
• 摩尔折射率: 109.0337 cm^3
• 极化性: 37.073376 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: 0.99
• LOG S: -1.71
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6