3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 702797
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCN(c2cc(nc(c2)C)C)CC1)C)C
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H27N5O/c1-13-11-17(12-14(2)20-13)23-7-9-24(10-8-23)19(25)6-5-18-15(3)16(4)21-22-18/h11-12H,5-10H2,1-4H3,(H,21,22)
• InChIKey: ZULXIBVJMJSOAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2,6-dimethyl-4-pyridinyl)piperazine

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54127985
• LogD (pH = 7.4): -0.24171413
• Log P: 1.3703626
• 摩尔折射率: 100.6114 cm^3
• 极化性: 37.39503 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.48
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4