3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{4-[2-(morpholin-4-yl)ethyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 567197
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CCN(CC1)CCN1CCOCC1
• Canonical SMILES: O=C(N1CCN(CC1)CCN1CCOCC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H31N5O2/c1-15-17(16(2)20-19-15)3-4-18(24)23-9-7-21(8-10-23)5-6-22-11-13-25-14-12-22/h3-14H2,1-2H3,(H,19,20)
• InChIKey: YMXALKBRSMIRHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{4-[2-(morpholin-4-yl)ethyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{4-[2-(morpholin-4-yl)ethyl]piperazin-1-yl}propan-1-one
• 别名: 4-(2-{4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperazin-1-yl}ethyl)morpholine

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0150943
• LogD (pH = 7.4): -0.37144783
• Log P: -0.021648578
• 摩尔折射率: 100.1545 cm^3
• 极化性: 38.103542 Å^3
• 极化表面积: 64.7 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.28
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 6