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

• ChemBase编号: 703744
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C1CC1)C(=O)N(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccco1)C
• InChI: InChI=1S/C22H26N6O2/c1-26-11-8-16(9-12-26)27(2)21(29)17-14-24-28(20(17)15-5-6-15)22-23-10-7-18(25-22)19-4-3-13-30-19/h3-4,7,10,13-16H,5-6,8-9,11-12H2,1-2H3
• InChIKey: KNQQWKVKMJCUFF-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-methyl-N-(1-methylpiperidin-4-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(furan-2-yl)pyrimidin-2-yl]-N-methyl-N-(1-methylpiperidin-4-yl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2-furyl)-2-pyrimidinyl]-N-methyl-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): -1.0104903
• LogD (pH = 7.4): 0.7426057
• Log P: 1.8557916
• 摩尔折射率: 114.8511 cm^3
• 极化性: 44.029293 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: 1.4
• LOG S: -3.64
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5