N-[(3R,4S)-1-(2-methoxyethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 364564
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N[C@@H]1[C@H](CN(C1)CCOC)C(C)C
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)NC(=O)c1n(C)nc2c1CCCC2)C(C)C
• InChI: InChI=1S/C19H32N4O2/c1-13(2)15-11-23(9-10-25-4)12-17(15)20-19(24)18-14-7-5-6-8-16(14)21-22(18)3/h13,15,17H,5-12H2,1-4H3,(H,20,24)/t15-,17+/m1/s1
• InChIKey: XDMSCOUPYYHVMC-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-methoxyethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(2-methoxyethyl)-3-pyrrolidinyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.137125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.06565
• LogD (pH = 7.4): 0.6757391
• Log P: 1.8523757
• 摩尔折射率: 111.0676 cm^3
• 极化性: 38.129585 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.92
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6