1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 714748
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: N1(C(C(=O)NCc2cnccc2)CNCC1)C(=O)CCn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CCC(=O)N1CCNCC1C(=O)NCc1cccnc1
• InChI: InChI=1S/C18H24N6O2/c1-14-9-22-23(13-14)7-4-17(25)24-8-6-20-12-16(24)18(26)21-11-15-3-2-5-19-10-15/h2-3,5,9-10,13,16,20H,4,6-8,11-12H2,1H3,(H,21,26)
• InChIKey: MRFRJWSPJCXLAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-[3-(4-methylpyrazol-1-yl)propanoyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• 别名: 1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-N-(3-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.751113
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2980037
• LogD (pH = 7.4): -0.8202125
• Log P: -0.6525218
• 摩尔折射率: 108.1621 cm^3
• 极化性: 37.403225 Å^3
• 极化表面积: 92.15 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: -0.39
• LOG S: -1.48
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6