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

• ChemBase编号: 686800
• 分子式: C24H24N6O2
• 平均质量: 428.48636
• 单一同位素质量: 428.19607404
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C1CC1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: Cc1ccc(o1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C24H24N6O2/c1-16-6-9-21(32-16)20-10-13-26-24(28-20)30-22(17-7-8-17)19(15-27-30)23(31)29(2)14-11-18-5-3-4-12-25-18/h3-6,9-10,12-13,15,17H,7-8,11,14H2,1-2H3
• InChIKey: SBWKGLIIKYFKHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-methyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-methyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-N-[2-(pyridin-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-methyl-1-[4-(5-methyl-2-furyl)-2-pyrimidinyl]-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): 2.8098524
• LogD (pH = 7.4): 2.8532474
• Log P: 2.853832
• 摩尔折射率: 121.1826 cm^3
• 极化性: 46.321663 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: 2.42
• LOG S: -6.1
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 7