N-methyl-1-[(4-methylphenyl)amino]-N-(1H-pyrazol-5-ylmethyl)cyclopentane-1-carboxamide

• ChemBase编号: 330915
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: C(=O)(C1(Nc2ccc(cc2)C)CCCC1)N(Cc1[nH]ncc1)C
• Canonical SMILES: CN(C(=O)C1(CCCC1)Nc1ccc(cc1)C)Cc1ccn[nH]1
• InChI: InChI=1S/C18H24N4O/c1-14-5-7-15(8-6-14)20-18(10-3-4-11-18)17(23)22(2)13-16-9-12-19-21-16/h5-9,12,20H,3-4,10-11,13H2,1-2H3,(H,19,21)
• InChIKey: IROABQBFMDCBNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[(4-methylphenyl)amino]-N-(1H-pyrazol-5-ylmethyl)cyclopentane-1-carboxamide
• IUPAC传统名: N-methyl-1-[(4-methylphenyl)amino]-N-(2H-pyrazol-3-ylmethyl)cyclopentane-1-carboxamide
• 别名: N-methyl-1-[(4-methylphenyl)amino]-N-(1H-pyrazol-5-ylmethyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.974353
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6081538
• LogD (pH = 7.4): 2.6093292
• Log P: 2.6093454
• 摩尔折射率: 93.6237 cm^3
• 极化性: 34.843277 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.73
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5