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

• ChemBase编号: 774320
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1(ncc(c1)C1=CCN(CC(=O)N(C)C)CC1)c1ncccc1
• Canonical SMILES: O=C(N(C)C)CN1CCC(=CC1)c1cnn(c1)c1ccccn1
• InChI: InChI=1S/C17H21N5O/c1-20(2)17(23)13-21-9-6-14(7-10-21)15-11-19-22(12-15)16-5-3-4-8-18-16/h3-6,8,11-12H,7,9-10,13H2,1-2H3
• InChIKey: HSWBUTSHOZJMDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47335762
• LogD (pH = 7.4): 0.8143454
• Log P: 0.9314164
• 摩尔折射率: 91.6882 cm^3
• 极化性: 34.24936 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.97
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4