N-({1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide

• ChemBase编号: 379678
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(CNC(=O)C=C(C)C)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCC(C1)CNC(=O)C=C(C)C)C
• InChI: InChI=1S/C19H32N4O/c1-6-23-16(5)18(15(4)21-23)13-22-9-7-8-17(12-22)11-20-19(24)10-14(2)3/h10,17H,6-9,11-13H2,1-5H3,(H,20,24)
• InChIKey: PNBMHLGVCMMFOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide
• IUPAC传统名: N-({1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide
• 别名: N-({1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide

理论计算性质

JChem

• Acid pKa: 15.878319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9859052
• LogD (pH = 7.4): 0.7513851
• Log P: 1.9487132
• 摩尔折射率: 112.1419 cm^3
• 极化性: 38.12329 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.38
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6