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

• ChemBase编号: 660843
• 分子式: C27H24N6O2
• 平均质量: 464.51846
• 单一同位素质量: 464.19607404
• SMILES: c1(c(n(c2nc(c3oc4c(c3)cccc4)ccn2)nc1)C1CC1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc2c(o1)cccc2)CCc1ccccn1
• InChI: InChI=1S/C27H24N6O2/c1-32(15-12-20-7-4-5-13-28-20)26(34)21-17-30-33(25(21)18-9-10-18)27-29-14-11-22(31-27)24-16-19-6-2-3-8-23(19)35-24/h2-8,11,13-14,16-18H,9-10,12,15H2,1H3
• InChIKey: TWNSWMNKWPISQV-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-methyl-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(1-benzofuran-2-yl)-2-pyrimidinyl]-5-cyclopropyl-N-methyl-N-[2-(2-pyridinyl)ethyl]-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): 3.629169
• LogD (pH = 7.4): 3.672564
• Log P: 3.6731486
• 摩尔折射率: 132.3606 cm^3
• 极化性: 52.084538 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.3
• LOG S: -6.81
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 7