N-(1-carbamoylcycloheptyl)-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 599765
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NC1(C(=O)N)CCCCCC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NC1(CCCCCC1)C(=O)N
• InChI: InChI=1S/C19H24N4O3/c1-26-14-8-6-7-13(11-14)15-12-16(23-22-15)17(24)21-19(18(20)25)9-4-2-3-5-10-19/h6-8,11-12H,2-5,9-10H2,1H3,(H2,20,25)(H,21,24)(H,22,23)
• InChIKey: FWDGFVLVNVNUFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcycloheptyl)-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-carbamoylcycloheptyl)-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(aminocarbonyl)cycloheptyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.3453865
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2901013
• LogD (pH = 7.4): 2.2854018
• Log P: 2.2901788
• 摩尔折射率: 98.3872 cm^3
• 极化性: 38.655422 Å^3
• 极化表面积: 110.1 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: 4
• 质子供体: 3
• Log P: 0.89
• LOG S: -2.56
• 极化表面积: 110.1 Å^2
• 可自由旋转的化学键: 5