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

• ChemBase编号: 509673
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(ncc(c1)C1=CCN(Cc2cc(oc2CC)C(=O)N)CC1)c1ncccc1
• Canonical SMILES: CCc1oc(cc1CN1CCC(=CC1)c1cnn(c1)c1ccccn1)C(=O)N
• InChI: InChI=1S/C21H23N5O2/c1-2-18-16(11-19(28-18)21(22)27)13-25-9-6-15(7-10-25)17-12-24-26(14-17)20-5-3-4-8-23-20/h3-6,8,11-12,14H,2,7,9-10,13H2,1H3,(H2,22,27)
• InChIKey: RFXGSDBWLNDEST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.787997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30763233
• LogD (pH = 7.4): 1.8858433
• Log P: 2.1704674
• 摩尔折射率: 109.7436 cm^3
• 极化性: 40.4222 Å^3
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.09
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 6