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

• ChemBase编号: 480865
• 分子式: C25H23N5O
• 平均质量: 409.48302
• 单一同位素质量: 409.19026038
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(cn1)C(=O)NCc1ccccc1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)NCc1ccccc1
• InChI: InChI=1S/C25H23N5O/c1-17-22(24(31)26-14-18-8-3-2-4-9-18)16-28-30(17)25-27-15-20-12-7-11-19-10-5-6-13-21(19)23(20)29-25/h2-6,8-10,13,15-16H,7,11-12,14H2,1H3,(H,26,31)
• InChIKey: WWLCUKVRQMSAPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.561517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8534427
• LogD (pH = 7.4): 4.8534517
• Log P: 4.853452
• 摩尔折射率: 122.4128 cm^3
• 极化性: 46.59762 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 4.58
• LOG S: -7.12
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4