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

• ChemBase编号: 714593
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: n1(c(c(cn1)C(=O)NCC(O)CC)COC)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)NCC(CC)O
• InChI: InChI=1S/C23H27N5O3/c1-3-17(29)12-24-22(30)19-13-26-28(20(19)14-31-2)23-25-11-16-9-6-8-15-7-4-5-10-18(15)21(16)27-23/h4-5,7,10-11,13,17,29H,3,6,8-9,12,14H2,1-2H3,(H,24,30)
• InChIKey: PQRLIODYBFUOSI-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-hydroxybutyl)-5-(methoxymethyl)-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-hydroxybutyl)-5-(methoxymethyl)pyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-(2-hydroxybutyl)-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.001065
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9741893
• LogD (pH = 7.4): 2.9741898
• Log P: 2.974191
• 摩尔折射率: 119.3302 cm^3
• 极化性: 45.73822 Å^3
• 极化表面积: 102.16 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: 7
• 质子供体: 2
• Log P: 2.4
• LOG S: -5.44
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 5