1-ethyl-N-[(2-methoxynaphthalen-1-yl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 792928
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c2c(ccc1OC)cccc2)C(=O)N1CCCCC1
• Canonical SMILES: COc1ccc2c(c1CNC1CCc3c(C1)c(nn3CC)C(=O)N1CCCCC1)cccc2
• InChI: InChI=1S/C27H34N4O2/c1-3-31-24-13-12-20(17-22(24)26(29-31)27(32)30-15-7-4-8-16-30)28-18-23-21-10-6-5-9-19(21)11-14-25(23)33-2/h5-6,9-11,14,20,28H,3-4,7-8,12-13,15-18H2,1-2H3
• InChIKey: ILJNLAUZFCVINO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(2-methoxynaphthalen-1-yl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[(2-methoxynaphthalen-1-yl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-[(2-methoxy-1-naphthyl)methyl]-3-(1-piperidinylcarbonyl)-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): 0.9063507
• LogD (pH = 7.4): 2.2647603
• Log P: 4.0037293
• 摩尔折射率: 143.4931 cm^3
• 极化性: 51.53371 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: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -6.15
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4