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

• ChemBase编号: 675740
• 分子式: C25H28N6O2
• 平均质量: 444.52882
• 单一同位素质量: 444.22737417
• SMILES: n1(c(c(cn1)C(=O)NCCN(CC)CC)C1CC1)c1nc(c2oc3c(c2)cccc3)ccn1
• Canonical SMILES: CCN(CCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc2c(o1)cccc2)CC
• InChI: InChI=1S/C25H28N6O2/c1-3-30(4-2)14-13-26-24(32)19-16-28-31(23(19)17-9-10-17)25-27-12-11-20(29-25)22-15-18-7-5-6-8-21(18)33-22/h5-8,11-12,15-17H,3-4,9-10,13-14H2,1-2H3,(H,26,32)
• InChIKey: VSRVJCGCKGSIRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.474282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13500795
• LogD (pH = 7.4): 1.7083555
• Log P: 3.3564477
• 摩尔折射率: 128.3473 cm^3
• 极化性: 50.441906 Å^3
• 极化表面积: 89.08 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: 1
• Log P: 3.98
• LOG S: -6.01
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6