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

• ChemBase编号: 741042
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: n1n(c(c(c1C)CCC(=O)NCC1(N2CCOCC2)CCCCCC1)C)C
• Canonical SMILES: O=C(NCC1(CCCCCC1)N1CCOCC1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H36N4O2/c1-17-19(18(2)24(3)23-17)8-9-20(26)22-16-21(10-6-4-5-7-11-21)25-12-14-27-15-13-25/h4-16H2,1-3H3,(H,22,26)
• InChIKey: AHKQTTKGIXLSIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{[1-(4-morpholinyl)cycloheptyl]methyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.858013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.055582516
• LogD (pH = 7.4): 1.7508253
• Log P: 2.1988397
• 摩尔折射率: 119.9285 cm^3
• 极化性: 42.01378 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: 1.96
• LOG S: -3.62
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6