4-{4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-(methoxymethyl)-1H-pyrazol-1-yl}-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene

• ChemBase编号: 511421
• 分子式: C26H32N6O3
• 平均质量: 476.57068
• 单一同位素质量: 476.25358891
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)COC)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)N1CCN(CC1)CCOC
• InChI: InChI=1S/C26H32N6O3/c1-34-15-14-30-10-12-31(13-11-30)25(33)22-17-28-32(23(22)18-35-2)26-27-16-20-8-5-7-19-6-3-4-9-21(19)24(20)29-26/h3-4,6,9,16-17H,5,7-8,10-15,18H2,1-2H3
• InChIKey: MTKFACOIQGTGQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-(methoxymethyl)-1H-pyrazol-1-yl}-3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene
• IUPAC传统名: 4-{4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-(methoxymethyl)pyrazol-1-yl}-3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene
• 别名: 2-[4-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-5-(methoxymethyl)-1H-pyrazol-1-yl]-6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6330075
• LogD (pH = 7.4): 2.6874037
• Log P: 2.7490156
• 摩尔折射率: 136.0854 cm^3
• 极化性: 52.13326 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.14
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5