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

• ChemBase编号: 631993
• 分子式: C25H26N6O4
• 平均质量: 474.51174
• 单一同位素质量: 474.20155334
• SMILES: n1(c(c(cn1)C(=O)NCCN(CC)CC)c1occc1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: CCN(CCNC(=O)c1cnn(c1c1ccco1)c1nccc(n1)c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C25H26N6O4/c1-3-30(4-2)12-11-26-24(32)18-15-28-31(23(18)21-6-5-13-33-21)25-27-10-9-19(29-25)17-7-8-20-22(14-17)35-16-34-20/h5-10,13-15H,3-4,11-12,16H2,1-2H3,(H,26,32)
• InChIKey: CWCLVRDNQICEAE-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-[2-(diethylamino)ethyl]-5-(furan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-N-[2-(diethylamino)ethyl]-5-(furan-2-yl)pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-N-[2-(diethylamino)ethyl]-5-(2-furyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.383135
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.31673464
• LogD (pH = 7.4): 1.2566072
• Log P: 2.904699
• 摩尔折射率: 130.4571 cm^3
• 极化性: 51.60526 Å^3
• 极化表面积: 107.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.6
• 极化表面积: 107.54 Å^2
• 可自由旋转的化学键: 6