N-({1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

• ChemBase编号: 694526
• 分子式: C13H19ClN4O
• 平均质量: 282.76916
• 单一同位素质量: 282.12473893
• SMILES: n1n(cc(c1)Cl)CCN1CC(=CCC1)CNC(=O)C
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)CCn1ncc(c1)Cl
• InChI: InChI=1S/C13H19ClN4O/c1-11(19)15-7-12-3-2-4-17(9-12)5-6-18-10-13(14)8-16-18/h3,8,10H,2,4-7,9H2,1H3,(H,15,19)
• InChIKey: SSXWMRQCFJGVSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[2-(4-chloropyrazol-1-yl)ethyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)acetamide
• 别名: N-({1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.029647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4351037
• LogD (pH = 7.4): 0.09816938
• Log P: 0.34270194
• 摩尔折射率: 88.0479 cm^3
• 极化性: 29.15777 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.78
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5