N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,1-dimethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 580137
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C)C)C
• InChI: InChI=1S/C17H25N5O/c1-11(2)7-13-9-16(22(4)20-13)17(23)21(3)10-14-8-15(19-18-14)12-5-6-12/h8-9,11-12H,5-7,10H2,1-4H3,(H,18,19)
• InChIKey: UCHVCWPHXMLKPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,1-dimethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,2-dimethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-isobutyl-N,1-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.067912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9158473
• LogD (pH = 7.4): 1.9160502
• Log P: 1.9160528
• 摩尔折射率: 102.1996 cm^3
• 极化性: 33.83254 Å^3
• 极化表面积: 66.81 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.34
• 极化表面积: 66.81 Å^2