N-(1-carbamoylcyclopentyl)-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 330698
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)NC1(C(=O)N)CCCC1
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)NC1(CCCC1)C(=O)N)C)C
• InChI: InChI=1S/C17H24N6O2/c1-10-14(11(2)22(3)20-10)12-9-13(23(4)21-12)15(24)19-17(16(18)25)7-5-6-8-17/h9H,5-8H2,1-4H3,(H2,18,25)(H,19,24)
• InChIKey: QPZMGYKKGLDGSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.695717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44015396
• LogD (pH = 7.4): 0.44116735
• Log P: 0.44118032
• 摩尔折射率: 116.5826 cm^3
• 极化性: 36.335094 Å^3
• 极化表面积: 107.83 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: 4
• 质子供体: 2
• Log P: -0.75
• LOG S: -2.38
• 极化表面积: 107.83 Å^2
• 可自由旋转的化学键: 4