5-({3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 336056
• 分子式: C18H16F3N5O2
• 平均质量: 391.3471496
• 单一同位素质量: 391.12560944
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(=O)[nH]c(=O)[nH]c1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N5O2/c19-18(20,21)12-3-1-10(2-4-12)15-13-9-26(6-5-14(13)24-25-15)8-11-7-22-17(28)23-16(11)27/h1-4,7H,5-6,8-9H2,(H,24,25)(H2,22,23,27,28)
• InChIKey: CRLVZIRJLIIEMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-({3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-({3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.6754465
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.31412575
• LogD (pH = 7.4): 1.3041933
• Log P: 1.6390043
• 摩尔折射率: 96.1633 cm^3
• 极化性: 36.064724 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.78
• LOG S: -4.43
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 3