4-[4-(4-cyclopentylpiperazine-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: 455404
• 分子式: C28H34N6O2
• 平均质量: 486.60856
• 单一同位素质量: 486.27432436
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)COC)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C28H34N6O2/c1-36-19-25-24(27(35)33-15-13-32(14-16-33)22-10-3-4-11-22)18-30-34(25)28-29-17-21-9-6-8-20-7-2-5-12-23(20)26(21)31-28/h2,5,7,12,17-18,22H,3-4,6,8-11,13-16,19H2,1H3
• InChIKey: OMMCYIDOPMBPTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-cyclopentylpiperazine-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-cyclopentylpiperazine-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-cyclopentyl-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0089104
• LogD (pH = 7.4): 3.7020025
• Log P: 4.150693
• 摩尔折射率: 141.4551 cm^3
• 极化性: 54.39696 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.83
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4