N-[1-(4-{cyclopropyl[(trimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]pyridine-3-carboxamide

• ChemBase编号: 432503
• 分子式: C26H27N7O2
• 平均质量: 469.53828
• 单一同位素质量: 469.22262314
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1ccc(n2ncc(c2)NC(=O)c2cnccc2)cc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)c1ccc(cc1)n1ncc(c1)NC(=O)c1cccnc1
• InChI: InChI=1S/C26H27N7O2/c1-17-24(18(2)31(3)30-17)16-32(22-10-11-22)26(35)19-6-8-23(9-7-19)33-15-21(14-28-33)29-25(34)20-5-4-12-27-13-20/h4-9,12-15,22H,10-11,16H2,1-3H3,(H,29,34)
• InChIKey: FBZVLKNMTQEXKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-{cyclopropyl[(trimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[1-(4-{cyclopropyl[(trimethylpyrazol-4-yl)methyl]carbamoyl}phenyl)pyrazol-4-yl]pyridine-3-carboxamide
• 别名: N-{1-[4-({cyclopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)phenyl]-1H-pyrazol-4-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.261343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1740844
• LogD (pH = 7.4): 2.1800218
• Log P: 2.1800983
• 摩尔折射率: 147.1365 cm^3
• 极化性: 50.275234 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.02
• LOG S: -6.2
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7