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

• ChemBase编号: 744408
• 分子式: C25H30N6O
• 平均质量: 430.5453
• 单一同位素质量: 430.24810961
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(cn1)C(=O)NCC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C25H30N6O/c1-17-22(24(32)26-13-18-7-6-12-30(2)16-18)15-28-31(17)25-27-14-20-10-5-9-19-8-3-4-11-21(19)23(20)29-25/h3-4,8,11,14-15,18H,5-7,9-10,12-13,16H2,1-2H3,(H,26,32)
• InChIKey: GUYFNQZVMXHVBU-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-methyl-N-[(1-methylpiperidin-3-yl)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}-5-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-methyl-N-[(1-methyl-3-piperidinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.586623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5298533
• LogD (pH = 7.4): 2.1805215
• Log P: 3.6579425
• 摩尔折射率: 127.9705 cm^3
• 极化性: 48.84146 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.73
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4