(1R,2R)-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-2-phenylcyclopropane-1-carboxamide

• ChemBase编号: 348978
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C22H24N4O2/c1-25-18-8-5-9-19(26-10-12-28-13-11-26)20(18)21(24-25)23-22(27)17-14-16(17)15-6-3-2-4-7-15/h2-9,16-17H,10-14H2,1H3,(H,23,24,27)/t16-,17+/m0/s1
• InChIKey: VSMSSKJVNWNIGP-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-2-phenylcyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]-2-phenylcyclopropane-1-carboxamide
• 别名: (1R*,2R*)-N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)-2-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.314442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3423011
• LogD (pH = 7.4): 3.342264
• Log P: 3.3423142
• 摩尔折射率: 122.0115 cm^3
• 极化性: 42.299534 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.06
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4