4-{4-[1-(cyclohexylmethyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}butanamide

• ChemBase编号: 713491
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(cn(nc1)CC1CCCCC1)C1=CCN(CC1)CCCC(=O)N
• Canonical SMILES: NC(=O)CCCN1CCC(=CC1)c1cnn(c1)CC1CCCCC1
• InChI: InChI=1S/C19H30N4O/c20-19(24)7-4-10-22-11-8-17(9-12-22)18-13-21-23(15-18)14-16-5-2-1-3-6-16/h8,13,15-16H,1-7,9-12,14H2,(H2,20,24)
• InChIKey: KYXGDEAUTFAEHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.291428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7811724
• LogD (pH = 7.4): 0.9711141
• Log P: 2.089278
• 摩尔折射率: 109.4793 cm^3
• 极化性: 37.629887 Å^3
• 极化表面积: 64.15 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: 1.76
• LOG S: -3.11
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 7