N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(carbamoylmethyl)-N-methylpiperidine-3-carboxamide

• ChemBase编号: 446458
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1c(cc([nH]1)CN(C(=O)C1CN(CC(=O)N)CCC1)C)C(C)(C)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C17H29N5O2/c1-17(2,3)14-8-13(19-20-14)10-21(4)16(24)12-6-5-7-22(9-12)11-15(18)23/h8,12H,5-7,9-11H2,1-4H3,(H2,18,23)(H,19,20)
• InChIKey: SAZPZXJCKSCTKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.400026
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5163733
• LogD (pH = 7.4): 0.17207436
• Log P: 0.6102026
• 摩尔折射率: 94.2098 cm^3
• 极化性: 36.064262 Å^3
• 极化表面积: 95.32 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: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.36
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 6