5-amino-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-4-phenyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 686033
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1c1ccccc1)N)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H24N6O/c1-26(12-16-14-10-6-3-7-11-15(14)22-23-16)20(27)18-17(19(21)25-24-18)13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,22,23)(H3,21,24,25)
• InChIKey: FJOQUNVQRRRXLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-4-phenyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-4-phenyl-1H-pyrazole-3-carboxamide
• 别名: 5-amino-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-4-phenyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.252938
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6397517
• LogD (pH = 7.4): 2.6399007
• Log P: 2.6399086
• 摩尔折射率: 107.2276 cm^3
• 极化性: 40.465786 Å^3
• 极化表面积: 103.69 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: 3
• 质子供体: 3
• Log P: 1.8
• LOG S: -3.39
• 极化表面积: 103.69 Å^2
• 可自由旋转的化学键: 4