N-methyl-5-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)furan-2-carboxamide

• ChemBase编号: 450002
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(ncc(c1)C1=CCN(Cc2oc(C(=O)NC)cc2)CC1)c1c(C)cccc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCC(=CC1)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C22H24N4O2/c1-16-5-3-4-6-20(16)26-14-18(13-24-26)17-9-11-25(12-10-17)15-19-7-8-21(28-19)22(27)23-2/h3-9,13-14H,10-12,15H2,1-2H3,(H,23,27)
• InChIKey: UENBMIMLPXHUKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-5-({4-[1-(2-methylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}methyl)furan-2-carboxamide
• 别名: N-methyl-5-{[4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.80697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.138077
• LogD (pH = 7.4): 2.5573828
• Log P: 2.728697
• 摩尔折射率: 111.7287 cm^3
• 极化性: 41.985283 Å^3
• 极化表面积: 63.3 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.44
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5