(1R,2R,4R)-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 422162
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C20H24N4O2/c1-23-16-3-2-4-17(24-7-9-26-10-8-24)18(16)19(22-23)21-20(25)15-12-13-5-6-14(15)11-13/h2-6,13-15H,7-12H2,1H3,(H,21,22,25)/t13-,14+,15-/m1/s1
• InChIKey: PVWBZWDEZHXJLW-QLFBSQMISA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.314736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.559006
• LogD (pH = 7.4): 2.5589688
• Log P: 2.5590193
• 摩尔折射率: 114.9815 cm^3
• 极化性: 39.096916 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.66
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3