N-(1-methyl-3-{1-[2-(morpholin-4-yl)propyl]-1,2,5,6-tetrahydropyridin-3-yl}-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 394047
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(cc(nn1C)C1=CCCN(C1)CC(N1CCOCC1)C)NC(=O)C
• Canonical SMILES: CC(N1CCOCC1)CN1CCC=C(C1)c1cc(n(n1)C)NC(=O)C
• InChI: InChI=1S/C18H29N5O2/c1-14(23-7-9-25-10-8-23)12-22-6-4-5-16(13-22)17-11-18(19-15(2)24)21(3)20-17/h5,11,14H,4,6-10,12-13H2,1-3H3,(H,19,24)
• InChIKey: BOMBBTKLJAHBQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-3-{1-[2-(morpholin-4-yl)propyl]-1,2,5,6-tetrahydropyridin-3-yl}-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: N-(2-methyl-5-{1-[2-(morpholin-4-yl)propyl]-5,6-dihydro-2H-pyridin-3-yl}pyrazol-3-yl)acetamide
• 别名: N-{1-methyl-3-[1-(2-morpholin-4-ylpropyl)-1,2,5,6-tetrahydropyridin-3-yl]-1H-pyrazol-5-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.576161
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0366974
• LogD (pH = 7.4): -0.24665524
• Log P: 0.7078508
• 摩尔折射率: 111.6298 cm^3
• 极化性: 38.001125 Å^3
• 极化表面积: 62.63 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: 0.16
• LOG S: -3.18
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5