N-(pyridin-2-ylmethyl)-1-[2-(trimethyl-1H-pyrazol-1-yl)acetyl]piperazine-2-carboxamide

• ChemBase编号: 511758
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1C(C(=O)NCc2ncccc2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)Cn1nc(c(c1C)C)C)NCc1ccccn1
• InChI: InChI=1S/C19H26N6O2/c1-13-14(2)23-25(15(13)3)12-18(26)24-9-8-20-11-17(24)19(27)22-10-16-6-4-5-7-21-16/h4-7,17,20H,8-12H2,1-3H3,(H,22,27)
• InChIKey: KWNFQIYFBPSQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-1-[2-(trimethyl-1H-pyrazol-1-yl)acetyl]piperazine-2-carboxamide
• IUPAC传统名: N-(pyridin-2-ylmethyl)-1-[2-(trimethylpyrazol-1-yl)acetyl]piperazine-2-carboxamide
• 别名: N-(2-pyridinylmethyl)-1-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.4400015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.070099
• LogD (pH = 7.4): -0.6440394
• Log P: -0.47713116
• 摩尔折射率: 112.6817 cm^3
• 极化性: 39.08429 Å^3
• 极化表面积: 92.15 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: 5
• 质子供体: 2
• Log P: 0.53
• LOG S: -1.05
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5