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

• ChemBase编号: 865363
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: n1(c(c(C(=O)NC2CCOC2)cn1)COC)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)NC1COCC1
• InChI: InChI=1S/C23H25N5O3/c1-30-14-20-19(22(29)26-17-9-10-31-13-17)12-25-28(20)23-24-11-16-7-4-6-15-5-2-3-8-18(15)21(16)27-23/h2-3,5,8,11-12,17H,4,6-7,9-10,13-14H2,1H3,(H,26,29)
• InChIKey: KNOJOWPBNQOBBF-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}-5-(methoxymethyl)-N-(oxolan-3-yl)-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}-5-(methoxymethyl)-N-(oxolan-3-yl)pyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-(methoxymethyl)-N-(tetrahydro-3-furanyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.117763
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6264203
• LogD (pH = 7.4): 2.626421
• Log P: 2.6264217
• 摩尔折射率: 117.7052 cm^3
• 极化性: 45.084114 Å^3
• 极化表面积: 91.16 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: 1
• Log P: 2.14
• LOG S: -4.98
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 4