3-cyclopropyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 722578
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc(n[nH]1)C1CC1)C(C)C
• Canonical SMILES: CC(N(C(=O)c1[nH]nc(c1)C1CC1)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C17H25N5O/c1-10(2)22(9-14-11(3)20-21(5)12(14)4)17(23)16-8-15(18-19-16)13-6-7-13/h8,10,13H,6-7,9H2,1-5H3,(H,18,19)
• InChIKey: JWOQAAKMCNEGDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-isopropyl-N-[(trimethylpyrazol-4-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-isopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.678897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6610497
• LogD (pH = 7.4): 1.660987
• Log P: 1.6632375
• 摩尔折射率: 102.91 cm^3
• 极化性: 33.75384 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.9
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5