N-(1,3-dimethyl-1H-pyrazol-4-yl)-4-{[(pyridin-3-yl)carbamoyl]methyl}piperazine-1-carboxamide

• ChemBase编号: 753959
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c1(c(nn(c1)C)C)NC(=O)N1CCN(CC(=O)Nc2cnccc2)CC1
• Canonical SMILES: O=C(Nc1cccnc1)CN1CCN(CC1)C(=O)Nc1cn(nc1C)C
• InChI: InChI=1S/C17H23N7O2/c1-13-15(11-22(2)21-13)20-17(26)24-8-6-23(7-9-24)12-16(25)19-14-4-3-5-18-10-14/h3-5,10-11H,6-9,12H2,1-2H3,(H,19,25)(H,20,26)
• InChIKey: XZPSFROTCPDUHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-4-{[(pyridin-3-yl)carbamoyl]methyl}piperazine-1-carboxamide
• IUPAC传统名: N-(1,3-dimethylpyrazol-4-yl)-4-{[(pyridin-3-yl)carbamoyl]methyl}piperazine-1-carboxamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-4-[2-oxo-2-(pyridin-3-ylamino)ethyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.1625595
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.689597
• LogD (pH = 7.4): -0.5759743
• Log P: -0.57427466
• 摩尔折射率: 111.1411 cm^3
• 极化性: 36.62011 Å^3
• 极化表面积: 95.39 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: 5
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.15
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 4