4-(1H-pyrazol-4-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]butanamide

• ChemBase编号: 398176
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(c2c(CCC1)cccc2)CCNC(=O)CCCc1c[nH]nc1
• Canonical SMILES: O=C(NCCN1CCCc2c1cccc2)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H24N4O/c23-18(9-3-5-15-13-20-21-14-15)19-10-12-22-11-4-7-16-6-1-2-8-17(16)22/h1-2,6,8,13-14H,3-5,7,9-12H2,(H,19,23)(H,20,21)
• InChIKey: VXMNZPURDKPJCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-4-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]butanamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.304795
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5682411
• LogD (pH = 7.4): 2.614646
• Log P: 2.6152709
• 摩尔折射率: 93.4021 cm^3
• 极化性: 34.844124 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.31
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7