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

• ChemBase编号: 681734
• 分子式: C26H28N6O4
• 平均质量: 488.53832
• 单一同位素质量: 488.21720341
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)c1occc1)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)c1cnn(c1c1ccco1)c1nccc(n1)c1ccc2c(c1)OCO2)C)CC
• InChI: InChI=1S/C26H28N6O4/c1-4-31(5-2)13-12-30(3)25(33)19-16-28-32(24(19)22-7-6-14-34-22)26-27-11-10-20(29-26)18-8-9-21-23(15-18)36-17-35-21/h6-11,14-16H,4-5,12-13,17H2,1-3H3
• InChIKey: HCYIGJKGERXVRI-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)-N-methyl-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)-N-methylpyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-N-[2-(diethylamino)ethyl]-5-(2-furyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.079060525
• LogD (pH = 7.4): 1.5081979
• Log P: 3.128375
• 摩尔折射率: 135.3538 cm^3
• 极化性: 53.446953 Å^3
• 极化表面积: 98.75 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: 0
• Log P: 4.08
• LOG S: -3.35
• 极化表面积: 98.75 Å^2
• 可自由旋转的化学键: 6