2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 782672
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: O=C(N(CC1CCN(CC1)Cc1ccc(o1)C)C)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C22H32N4O3/c1-15-6-7-20(29-15)13-25-10-8-19(9-11-25)12-24(5)21(28)14-26-17(3)22(18(4)27)16(2)23-26/h6-7,19H,8-14H2,1-5H3
• InChIKey: RCLPDJUJBUPQKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9527447
• LogD (pH = 7.4): -0.19297358
• Log P: 0.8797657
• 摩尔折射率: 125.2279 cm^3
• 极化性: 43.058502 Å^3
• 极化表面积: 71.58 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: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.87
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 7