1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-methyl-N-[2-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 361290
• 分子式: C23H20N6O3
• 平均质量: 428.4433
• 单一同位素质量: 428.15968853
• SMILES: n1(c(c(cn1)C(=O)NCCc1cnccc1)C)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1ccc2c(c1)OCO2)NCCc1cccnc1
• InChI: InChI=1S/C23H20N6O3/c1-15-18(22(30)25-9-6-16-3-2-8-24-12-16)13-27-29(15)23-26-10-7-19(28-23)17-4-5-20-21(11-17)32-14-31-20/h2-5,7-8,10-13H,6,9,14H2,1H3,(H,25,30)
• InChIKey: VEZMZHDKWWAOHC-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-methyl-N-[2-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-methyl-N-[2-(pyridin-3-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-methyl-N-[2-(3-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.586523
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.449088
• LogD (pH = 7.4): 2.538683
• Log P: 2.5399888
• 摩尔折射率: 117.8966 cm^3
• 极化性: 45.35025 Å^3
• 极化表面积: 104.05 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: 8
• 质子供体: 1
• Log P: 1.84
• LOG S: -5.35
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 6