5-cyclopropyl-N-(2,2-dimethyloxan-4-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 359688
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: n1(c(c(C(=O)NC2CC(OCC2)(C)C)cn1)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C25H29N5O3/c1-25(2)14-17(11-13-33-25)28-23(31)19-15-27-30(22(19)16-8-9-16)24-26-12-10-20(29-24)18-6-4-5-7-21(18)32-3/h4-7,10,12,15-17H,8-9,11,13-14H2,1-3H3,(H,28,31)
• InChIKey: WDTFHWAJCBQRQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-(2,2-dimethyloxan-4-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(2,2-dimethyloxan-4-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.596052
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0457222
• LogD (pH = 7.4): 3.045729
• Log P: 3.0457292
• 摩尔折射率: 126.1081 cm^3
• 极化性: 48.836285 Å^3
• 极化表面积: 91.16 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: 7
• 质子供体: 1
• Log P: 1.89
• LOG S: -6.46
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5