N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methylpiperidine-4-carboxamide

• ChemBase编号: 753137
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1(c2c(cn1)C(NC(=O)C1(CCNCC1)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(C1(C)CCNCC1)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C22H30N4O/c1-15-6-4-8-19(16(15)2)26-20-9-5-7-18(17(20)14-24-26)25-21(27)22(3)10-12-23-13-11-22/h4,6,8,14,18,23H,5,7,9-13H2,1-3H3,(H,25,27)
• InChIKey: OVDSJYOULWZBNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methylpiperidine-4-carboxamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.577591
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.21800268
• LogD (pH = 7.4): 0.82267576
• Log P: 3.4430008
• 摩尔折射率: 109.5652 cm^3
• 极化性: 42.39598 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 4.13
• LOG S: -5.4
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3