4-{3-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]propoxy}benzamide

• ChemBase编号: 579902
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(cn(nc1)C)C1=CCN(CC1)CCCOc1ccc(C(=O)N)cc1
• Canonical SMILES: Cn1ncc(c1)C1=CCN(CC1)CCCOc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H24N4O2/c1-22-14-17(13-21-22)15-7-10-23(11-8-15)9-2-12-25-18-5-3-16(4-6-18)19(20)24/h3-7,13-14H,2,8-12H2,1H3,(H2,20,24)
• InChIKey: SXNKNXPUDWZYPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.619181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2479584
• LogD (pH = 7.4): 0.5250634
• Log P: 1.3329297
• 摩尔折射率: 110.8691 cm^3
• 极化性: 37.36014 Å^3
• 极化表面积: 73.38 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.17
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 7