1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[2-(diethylamino)ethyl]-5-(methoxymethyl)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 445531
• 分子式: C26H34N6O2
• 平均质量: 462.58716
• 单一同位素质量: 462.27432436
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)COC)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)N(CCN(CC)CC)C
• InChI: InChI=1S/C26H34N6O2/c1-5-31(6-2)15-14-30(3)25(33)22-17-28-32(23(22)18-34-4)26-27-16-20-12-9-11-19-10-7-8-13-21(19)24(20)29-26/h7-8,10,13,16-17H,5-6,9,11-12,14-15,18H2,1-4H3
• InChIKey: GMFCHTMESFYWPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[2-(diethylamino)ethyl]-5-(methoxymethyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[2-(diethylamino)ethyl]-5-(methoxymethyl)-N-methylpyrazole-4-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-(methoxymethyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.47369564
• LogD (pH = 7.4): 2.0609546
• Log P: 3.6811318
• 摩尔折射率: 136.5081 cm^3
• 极化性: 52.172955 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.0
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5