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

• ChemBase编号: 771327
• 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(c2ccncc2)c2ccccc2)cn1)C1CC1)c1nc(c2oc(cc2)C)ccn1
• Canonical SMILES: Cc1ccc(o1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C28H24N6O2/c1-18-7-10-24(36-18)23-13-16-30-28(32-23)34-26(21-8-9-21)22(17-31-34)27(35)33-25(19-5-3-2-4-6-19)20-11-14-29-15-12-20/h2-7,10-17,21,25H,8-9H2,1H3,(H,33,35)
• InChIKey: FQCHKTBSLMKJCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.496823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.989623
• LogD (pH = 7.4): 4.0943484
• Log P: 4.0959115
• 摩尔折射率: 136.3915 cm^3
• 极化性: 52.226704 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: -7.84
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7