4-chloro-1-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 387069
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: c1(n(ncc1Cl)C)C(=O)NCC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNC(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C17H23ClN4O2/c1-12-3-4-14(24-12)11-22-7-5-13(6-8-22)9-19-17(23)16-15(18)10-20-21(16)2/h3-4,10,13H,5-9,11H2,1-2H3,(H,19,23)
• InChIKey: ZCLRMVIFFDWWGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-2-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)pyrazole-3-carboxamide
• 别名: 4-chloro-1-methyl-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.319072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4208854
• LogD (pH = 7.4): 0.3267359
• Log P: 1.471156
• 摩尔折射率: 106.0411 cm^3
• 极化性: 35.610783 Å^3
• 极化表面积: 63.3 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: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.65
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5