(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-(1H-indazol-7-yl)-1-methylpyrrolidine-3-carboxamide

• ChemBase编号: 386811
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1([C@@H]2[C@@H](C(=O)Nc3c4[nH]ncc4ccc3)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)Nc1cccc2c1[nH]nc2)C)C
• InChI: InChI=1S/C19H24N6O/c1-4-16-21-11(2)17(23-16)13-9-25(3)10-14(13)19(26)22-15-7-5-6-12-8-20-24-18(12)15/h5-8,13-14H,4,9-10H2,1-3H3,(H,20,24)(H,21,23)(H,22,26)/t13-,14-/m0/s1
• InChIKey: XJXCZDUJIDJTOU-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-(1H-indazol-7-yl)-1-methylpyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-N-(1H-indazol-7-yl)-1-methylpyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-1H-indazol-7-yl-1-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.576421
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1255708
• LogD (pH = 7.4): -0.73364687
• Log P: 0.73390144
• 摩尔折射率: 103.0206 cm^3
• 极化性: 39.46343 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.36
• LOG S: -2.08
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 4