N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 585454
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: n1n(c(c(c1C)CCNC(=O)CCC1N(C)CCCC1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)CCC1CCCCN1C)C
• InChI: InChI=1S/C18H32N4O/c1-5-22-15(3)17(14(2)20-22)11-12-19-18(23)10-9-16-8-6-7-13-21(16)4/h16H,5-13H2,1-4H3,(H,19,23)
• InChIKey: MWPDJVRLYCYSCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 16.021334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7406106
• LogD (pH = 7.4): -0.46114314
• Log P: 1.6494272
• 摩尔折射率: 106.819 cm^3
• 极化性: 36.523006 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.14
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7