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

• ChemBase编号: 446844
• 分子式: C28H24N6O2
• 平均质量: 476.52916
• 单一同位素质量: 476.19607404
• SMILES: n1(c(c(C(=O)NC(c2ccc(cc2)C)c2ccncc2)cn1)C1CC1)c1nc(c2occc2)ccn1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccco1
• InChI: InChI=1S/C28H24N6O2/c1-18-4-6-19(7-5-18)25(20-10-13-29-14-11-20)33-27(35)22-17-31-34(26(22)21-8-9-21)28-30-15-12-23(32-28)24-3-2-16-36-24/h2-7,10-17,21,25H,8-9H2,1H3,(H,33,35)
• InChIKey: PWNLCGFVGDDWSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(furan-2-yl)pyrimidin-2-yl]-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(furan-2-yl)pyrimidin-2-yl]-N-[(4-methylphenyl)(pyridin-4-yl)methyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2-furyl)-2-pyrimidinyl]-N-[(4-methylphenyl)(4-pyridinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.512902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.303483
• LogD (pH = 7.4): 4.408209
• Log P: 4.4097714
• 摩尔折射率: 136.283 cm^3
• 极化性: 52.227623 Å^3
• 极化表面积: 98.73 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: 1
• Log P: 3.45
• LOG S: -7.81
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7