3-cyclopropyl-N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 850265
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCC1Oc2c(c3nc(cc(n3)C)C)cccc2C1
• Canonical SMILES: Cc1cc(C)nc(n1)c1cccc2c1OC(C2)CNC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C22H23N5O2/c1-12-8-13(2)25-21(24-12)17-5-3-4-15-9-16(29-20(15)17)11-23-22(28)19-10-18(26-27-19)14-6-7-14/h3-5,8,10,14,16H,6-7,9,11H2,1-2H3,(H,23,28)(H,26,27)
• InChIKey: TXVSWZLETVZAOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.714618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.601822
• LogD (pH = 7.4): 2.6006598
• Log P: 2.6027112
• 摩尔折射率: 120.3791 cm^3
• 极化性: 41.774685 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 3.7
• LOG S: -6.31
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5