1-(carbamoylmethyl)-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 620953
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1n(c(c(c1C)CCNC(=O)C1CN(CC(=O)N)CCC1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)C1CCCN(C1)CC(=O)N)C
• InChI: InChI=1S/C17H29N5O2/c1-4-22-13(3)15(12(2)20-22)7-8-19-17(24)14-6-5-9-21(10-14)11-16(18)23/h14H,4-11H2,1-3H3,(H2,18,23)(H,19,24)
• InChIKey: JCPNNJYEMDIAGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.55206
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4634478
• LogD (pH = 7.4): -0.7831909
• Log P: -0.36430445
• 摩尔折射率: 105.6025 cm^3
• 极化性: 35.909943 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: 0.02
• LOG S: -2.97
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7