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

• ChemBase编号: 555646
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCN(CC(=O)N2CCOCC2)CC1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)CC(=O)N1CCOCC1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H29N5O3/c1-14-15(2)19-20-16(14)3-4-17(24)22-7-5-21(6-8-22)13-18(25)23-9-11-26-12-10-23/h3-13H2,1-2H3,(H,19,20)
• InChIKey: LZZNYCAXMBKQNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0744985
• LogD (pH = 7.4): -0.6743894
• Log P: -0.6659331
• 摩尔折射率: 99.8615 cm^3
• 极化性: 37.825634 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.53
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 5