2-{4-[1-(3-methylpyridin-2-yl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 735532
• 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)N2CCOCC2)CC1)c1ncccc1C
• Canonical SMILES: O=C(N1CCOCC1)CN1CCC(=CC1)c1cnn(c1)c1ncccc1C
• InChI: InChI=1S/C20H25N5O2/c1-16-3-2-6-21-20(16)25-14-18(13-22-25)17-4-7-23(8-5-17)15-19(26)24-9-11-27-12-10-24/h2-4,6,13-14H,5,7-12,15H2,1H3
• InChIKey: QHVNQDSCCGQSKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(3-methylpyridin-2-yl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-{4-[1-(3-methylpyridin-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}-1-(morpholin-4-yl)ethanone
• 别名: 4-{[4-[1-(3-methylpyridin-2-yl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]acetyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.08948283
• LogD (pH = 7.4): 1.1296962
• Log P: 1.2263373
• 摩尔折射率: 105.8039 cm^3
• 极化性: 39.66502 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.46
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4