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

• ChemBase编号: 366439
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C1CC1)C(=O)N(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(o1)C)C
• InChI: InChI=1S/C23H28N6O2/c1-15-4-7-20(31-15)19-8-11-24-23(26-19)29-21(16-5-6-16)18(14-25-29)22(30)28(3)17-9-12-27(2)13-10-17/h4,7-8,11,14,16-17H,5-6,9-10,12-13H2,1-3H3
• InChIKey: HHWJMFWRFULEHP-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-(1-methylpiperidin-4-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-methyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-N-(1-methylpiperidin-4-yl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-methyl-1-[4-(5-methyl-2-furyl)-2-pyrimidinyl]-N-(1-methyl-4-piperidinyl)-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): -0.81092894
• LogD (pH = 7.4): 0.94216704
• Log P: 2.055353
• 摩尔折射率: 120.0008 cm^3
• 极化性: 45.79189 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.9
• LOG S: -4.34
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5