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

• ChemBase编号: 479287
• 分子式: C16H22ClN5O2
• 平均质量: 351.83118
• 单一同位素质量: 351.14620265
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CCC(c2[nH]nc(c2)CC(=O)OC)CC1
• Canonical SMILES: COC(=O)Cc1n[nH]c(c1)C1CCN(CC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C16H22ClN5O2/c1-10-16(17)14(21-18-10)9-22-5-3-11(4-6-22)13-7-12(19-20-13)8-15(23)24-2/h7,11H,3-6,8-9H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: RTURYBKSPDIQRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.024169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0428001
• LogD (pH = 7.4): 1.3172565
• Log P: 1.4611558
• 摩尔折射率: 93.6941 cm^3
• 极化性: 35.317875 Å^3
• 极化表面积: 86.9 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: 2
• Log P: 1.19
• LOG S: -1.77
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 6