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

• ChemBase编号: 541154
• 分子式: C24H25N5O3
• 平均质量: 431.487
• 单一同位素质量: 431.19573969
• SMILES: n1(c(c(C(=O)NC2CCCCC2)cn1)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)NC1CCCCC1
• InChI: InChI=1S/C24H25N5O3/c30-23(27-17-4-2-1-3-5-17)18-13-26-29(22(18)15-6-7-15)24-25-11-10-19(28-24)16-8-9-20-21(12-16)32-14-31-20/h8-13,15,17H,1-7,14H2,(H,27,30)
• InChIKey: ISRXNKSYFUADPZ-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]-N-cyclohexyl-5-cyclopropyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-N-cyclohexyl-5-cyclopropylpyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-N-cyclohexyl-5-cyclopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.598705
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9675596
• LogD (pH = 7.4): 3.9675663
• Log P: 3.9675667
• 摩尔折射率: 118.8935 cm^3
• 极化性: 46.2461 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.42
• LOG S: -6.17
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5