1-(carbamoylmethyl)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]piperidine-3-carboxamide

• ChemBase编号: 695870
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)C1CCCN(C1)CC(=O)N)C)CC
• InChI: InChI=1S/C17H29N5O2/c1-4-14(5-2)22-16(9-12(3)20-22)19-17(24)13-7-6-8-21(10-13)11-15(18)23/h9,13-14H,4-8,10-11H2,1-3H3,(H2,18,23)(H,19,24)
• InChIKey: OUBJOSBJNZFXHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.397203
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.86064947
• LogD (pH = 7.4): 0.7123108
• Log P: 0.99147916
• 摩尔折射率: 105.3637 cm^3
• 极化性: 35.979473 Å^3
• 极化表面积: 93.25 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: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.09
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7