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

• ChemBase编号: 536706
• 分子式: C23H24N6O2
• 平均质量: 416.47566
• 单一同位素质量: 416.19607404
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C(C)C)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C(C)C)c1nccc(n1)c1ccco1)CCc1ccccn1
• InChI: InChI=1S/C23H24N6O2/c1-16(2)21-18(22(30)28(3)13-10-17-7-4-5-11-24-17)15-26-29(21)23-25-12-9-19(27-23)20-8-6-14-31-20/h4-9,11-12,14-16H,10,13H2,1-3H3
• InChIKey: CWQIRDHVQKXONG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-N-methyl-5-(propan-2-yl)-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-5-isopropyl-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2-furyl)-2-pyrimidinyl]-5-isopropyl-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): 3.0740166
• LogD (pH = 7.4): 3.117412
• Log P: 3.1179967
• 摩尔折射率: 117.8351 cm^3
• 极化性: 45.286537 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: 2.4
• LOG S: -5.31
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6