N-cyclopropyl-5-methyl-1-propyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 331910
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(C(=O)N(C2CC2)Cc2cnccc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(C1CC1)Cc1cccnc1
• InChI: InChI=1S/C17H22N4O/c1-3-9-21-13(2)16(11-19-21)17(22)20(15-6-7-15)12-14-5-4-8-18-10-14/h4-5,8,10-11,15H,3,6-7,9,12H2,1-2H3
• InChIKey: LCSXVBOOMDBMPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-methyl-1-propyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-5-methyl-1-propyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
• 别名: N-cyclopropyl-5-methyl-1-propyl-N-(3-pyridinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6780587
• LogD (pH = 7.4): 1.7493453
• Log P: 1.7503552
• 摩尔折射率: 97.9224 cm^3
• 极化性: 32.512035 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.98
• LOG S: -0.91
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6