N-(oxolan-2-ylmethyl)-2-{4-[1-(pyridin-2-yl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}acetamide

• ChemBase编号: 716498
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(ncc(c1)C1=CCN(CC(=O)NCC2OCCC2)CC1)c1ncccc1
• Canonical SMILES: O=C(CN1CCC(=CC1)c1cnn(c1)c1ccccn1)NCC1CCCO1
• InChI: InChI=1S/C20H25N5O2/c26-20(22-13-18-4-3-11-27-18)15-24-9-6-16(7-10-24)17-12-23-25(14-17)19-5-1-2-8-21-19/h1-2,5-6,8,12,14,18H,3-4,7,9-11,13,15H2,(H,22,26)
• InChIKey: GVPFNGCZLBWJLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-2-{4-[1-(pyridin-2-yl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}acetamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-2-{4-[1-(pyridin-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}acetamide
• 别名: 2-[4-(1-pyridin-2-yl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.265171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09739842
• LogD (pH = 7.4): 1.0762167
• Log P: 1.1263294
• 摩尔折射率: 105.0462 cm^3
• 极化性: 39.74181 Å^3
• 极化表面积: 72.28 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: 2.17
• LOG S: -3.73
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6