1-methyl-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 554849
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NC1CCN(CC1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C18H29N5O3/c1-13(2)15-12-16(21(3)20-15)17(24)19-14-4-6-22(7-5-14)18(25)23-8-10-26-11-9-23/h12-14H,4-11H2,1-3H3,(H,19,24)
• InChIKey: UXKPRMYJKHIPSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[1-(4-morpholinylcarbonyl)-4-piperidinyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.536848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08075439
• LogD (pH = 7.4): -0.08067873
• Log P: -0.08067774
• 摩尔折射率: 109.8738 cm^3
• 极化性: 37.243587 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.05
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3