1-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 332678
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC(N1CCOCC1)c1ccncc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCC(c1ccncc1)N1CCOCC1)C
• InChI: InChI=1S/C19H27N5O2/c1-3-4-16-13-17(23(2)22-16)19(25)21-14-18(15-5-7-20-8-6-15)24-9-11-26-12-10-24/h5-8,13,18H,3-4,9-12,14H2,1-2H3,(H,21,25)
• InChIKey: VDAYMQNNYRTWOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-5-propylpyrazole-3-carboxamide
• 别名: 1-methyl-N-[2-(4-morpholinyl)-2-(4-pyridinyl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.418538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7356169
• LogD (pH = 7.4): 1.0331432
• Log P: 1.0386099
• 摩尔折射率: 111.8529 cm^3
• 极化性: 38.421608 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.73
• LOG S: -1.19
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7