1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 516350
• 分子式: C25H30N6O3
• 平均质量: 462.5441
• 单一同位素质量: 462.23793885
• SMILES: n1(c(c(cn1)C(=O)NCC(CN(C)C)(C)C)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: CN(CC(CNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)(C)C)C
• InChI: InChI=1S/C25H30N6O3/c1-25(2,14-30(3)4)13-27-23(32)18-12-28-31(22(18)16-5-6-16)24-26-10-9-19(29-24)17-7-8-20-21(11-17)34-15-33-20/h7-12,16H,5-6,13-15H2,1-4H3,(H,27,32)
• InChIKey: PDGRVVPDCNRVFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.11238926
• LogD (pH = 7.4): 1.3051893
• Log P: 3.2185755
• 摩尔折射率: 129.5231 cm^3
• 极化性: 50.340664 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.48389
• 质子受体: 7

Provided by Chembridge

• 质子供体: 1
• Log P: 2.87
• LOG S: -4.51
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 8