N-(2,3-dihydro-1H-inden-2-yl)-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 691963
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NC1Cc2c(C1)cccc2)C)N1CCCCC1
• InChI: InChI=1S/C23H30N4O/c1-26-21-10-9-18(24-19-13-16-7-3-4-8-17(16)14-19)15-20(21)22(25-26)23(28)27-11-5-2-6-12-27/h3-4,7-8,18-19,24H,2,5-6,9-15H2,1H3
• InChIKey: SIKYSHQTBNLERT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-1-methyl-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0049748356
• LogD (pH = 7.4): 0.8288449
• Log P: 3.2034326
• 摩尔折射率: 123.5659 cm^3
• 极化性: 42.458538 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -5.45
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3