3-{4-[1-(3-chloro-2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}propanamide

• ChemBase编号: 735989
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: n1(ncc(c1)C1=CCN(CCC(=O)N)CC1)c1c(c(Cl)ccc1)C
• Canonical SMILES: NC(=O)CCN1CCC(=CC1)c1cnn(c1)c1cccc(c1C)Cl
• InChI: InChI=1S/C18H21ClN4O/c1-13-16(19)3-2-4-17(13)23-12-15(11-21-23)14-5-8-22(9-6-14)10-7-18(20)24/h2-5,11-12H,6-10H2,1H3,(H2,20,24)
• InChIKey: MNMSAPJMHQOZDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(3-chloro-2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}propanamide
• IUPAC传统名: 3-{4-[1-(3-chloro-2-methylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}propanamide
• 别名: 3-[4-[1-(3-chloro-2-methylphenyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.050125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31317756
• LogD (pH = 7.4): 1.4537807
• Log P: 2.461758
• 摩尔折射率: 98.2836 cm^3
• 极化性: 37.601208 Å^3
• 极化表面积: 64.15 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: 1.65
• LOG S: -3.12
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5