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

• ChemBase编号: 784402
• 分子式: C22H30N6O2
• 平均质量: 410.5126
• 单一同位素质量: 410.24302423
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C(C)C)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)c1cnn(c1C(C)C)c1nccc(n1)c1ccco1)C)CC
• InChI: InChI=1S/C22H30N6O2/c1-6-27(7-2)13-12-26(5)21(29)17-15-24-28(20(17)16(3)4)22-23-11-10-18(25-22)19-9-8-14-30-19/h8-11,14-16H,6-7,12-13H2,1-5H3
• InChIKey: DOOBCJRBZOCMJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-1-[4-(furan-2-yl)pyrimidin-2-yl]-N-methyl-5-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-isopropyl-N-methylpyrazole-4-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-1-[4-(2-furyl)-2-pyrimidinyl]-5-isopropyl-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.18247023
• LogD (pH = 7.4): 1.4047943
• Log P: 3.0249717
• 摩尔折射率: 118.7185 cm^3
• 极化性: 45.484665 Å^3
• 极化表面积: 80.29 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: 7
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.5
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5