N-[(4-methoxyphenyl)methyl]-3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 372866
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1ccc(cc1)OC)C(=O)N1CCCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1ccc(cc1)OC)C(=O)N1CCCCC1
• InChI: InChI=1S/C24H34N4O2/c1-3-13-28-22-12-9-19(25-17-18-7-10-20(30-2)11-8-18)16-21(22)23(26-28)24(29)27-14-5-4-6-15-27/h7-8,10-11,19,25H,3-6,9,12-17H2,1-2H3
• InChIKey: LFAYGNJPZOGOQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(4-methoxybenzyl)-3-(1-piperidinylcarbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38820195
• LogD (pH = 7.4): 1.5928776
• Log P: 3.5367749
• 摩尔折射率: 131.5669 cm^3
• 极化性: 45.85756 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -5.4
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4