3-(1-methyl-1H-pyrazol-5-yl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}propanamide

• ChemBase编号: 583213
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1(nccc1CCC(=O)NCC1(N2CCOCC2)CCCCCC1)C
• Canonical SMILES: O=C(CCc1ccnn1C)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C19H32N4O2/c1-22-17(8-11-21-22)6-7-18(24)20-16-19(9-4-2-3-5-10-19)23-12-14-25-15-13-23/h8,11H,2-7,9-10,12-16H2,1H3,(H,20,24)
• InChIKey: JINZFFAYDNSZFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-5-yl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}propanamide
• IUPAC传统名: 3-(2-methylpyrazol-3-yl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}propanamide
• 别名: 3-(1-methyl-1H-pyrazol-5-yl)-N-[(1-morpholin-4-ylcycloheptyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.782629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.50885427
• LogD (pH = 7.4): 1.1840178
• Log P: 1.6320019
• 摩尔折射率: 110.2188 cm^3
• 极化性: 38.4921 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.63
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6