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

• ChemBase编号: 580165
• 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(Cc2oc(C(=O)NC)cc2)CC1)c1ncccc1C
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCC(=CC1)c1cnn(c1)c1ncccc1C
• InChI: InChI=1S/C21H23N5O2/c1-15-4-3-9-23-20(15)26-13-17(12-24-26)16-7-10-25(11-8-16)14-18-5-6-19(28-18)21(27)22-2/h3-7,9,12-13H,8,10-11,14H2,1-2H3,(H,22,27)
• InChIKey: GGGCBOXBNSLKIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.80697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5236573
• LogD (pH = 7.4): 1.9372457
• Log P: 2.1054823
• 摩尔折射率: 109.8853 cm^3
• 极化性: 40.421852 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.24
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5