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

• ChemBase编号: 757045
• 分子式: C25H28N6O3
• 平均质量: 460.52822
• 单一同位素质量: 460.22228879
• SMILES: n1(c(c(cn1)C(=O)NCCN(CC)CC)c1occc1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: CCN(CCNC(=O)c1cnn(c1c1ccco1)c1nccc(n1)c1ccccc1OC)CC
• InChI: InChI=1S/C25H28N6O3/c1-4-30(5-2)15-14-26-24(32)19-17-28-31(23(19)22-11-8-16-34-22)25-27-13-12-20(29-25)18-9-6-7-10-21(18)33-3/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,26,32)
• InChIKey: VKWAPTXCVWJJNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.383135
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.097639285
• LogD (pH = 7.4): 1.4757025
• Log P: 3.1237943
• 摩尔折射率: 131.1534 cm^3
• 极化性: 51.672375 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.99
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6