N-cyclopropyl-2-propyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyridine-4-carboxamide

• ChemBase编号: 542536
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc(ncc1)CCC)C1CC1
• Canonical SMILES: CCCc1nccc(c1)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H26N4O/c1-5-6-16-11-15(9-10-20-16)19(24)23(17-7-8-17)12-18-13(2)21-22(4)14(18)3/h9-11,17H,5-8,12H2,1-4H3
• InChIKey: WTKCUNAZSKFANM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.267791
• LogD (pH = 7.4): 2.278729
• Log P: 2.2788696
• 摩尔折射率: 107.0607 cm^3
• 极化性: 36.030617 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: 2.16
• LOG S: -3.42
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6