1-ethyl-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 795304
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C17H30N4O2/c1-4-21-16(10-15(19-21)13(2)3)17(23)18-7-9-20-8-5-6-14(11-20)12-22/h10,13-14,22H,4-9,11-12H2,1-3H3,(H,18,23)
• InChIKey: ALVNDBYQXJKWPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-5-isopropylpyrazole-3-carboxamide
• 别名: 1-ethyl-N-{2-[3-(hydroxymethyl)-1-piperidinyl]ethyl}-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.360229
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4987817
• LogD (pH = 7.4): 0.26514208
• Log P: 0.9659852
• 摩尔折射率: 103.8181 cm^3
• 极化性: 35.181023 Å^3
• 极化表面积: 70.39 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: 0.14
• LOG S: -2.98
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7