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

• ChemBase编号: 331705
• 分子式: C25H30N6O3
• 平均质量: 462.5441
• 单一同位素质量: 462.23793885
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1ccc(n2ncc(c2)NC(=O)C2COCC2)cc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)c1ccc(cc1)n1ncc(c1)NC(=O)C1CCOC1
• InChI: InChI=1S/C25H30N6O3/c1-16-23(17(2)29(3)28-16)14-30(21-8-9-21)25(33)18-4-6-22(7-5-18)31-13-20(12-26-31)27-24(32)19-10-11-34-15-19/h4-7,12-13,19,21H,8-11,14-15H2,1-3H3,(H,27,32)
• InChIKey: OKIXAGMDDYMQKB-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]oxolane-3-carboxamide
• IUPAC传统名: N-[1-(4-{cyclopropyl[(trimethylpyrazol-4-yl)methyl]carbamoyl}phenyl)pyrazol-4-yl]oxolane-3-carboxamide
• 别名: N-{1-[4-({cyclopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)phenyl]-1H-pyrazol-4-yl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 11.637356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6738607
• LogD (pH = 7.4): 1.6758908
• Log P: 1.6759409
• 摩尔折射率: 142.6186 cm^3
• 极化性: 48.94507 Å^3
• 极化表面积: 94.28 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: 1.51
• LOG S: -5.68
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 7