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

• ChemBase编号: 608115
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c2c(ccc1OC)cccc2)C(=O)N1CCCCC1
• Canonical SMILES: COc1ccc2c(c1CNC1CCc3c(C1)c(nn3C)C(=O)N1CCCCC1)cccc2
• InChI: InChI=1S/C26H32N4O2/c1-29-23-12-11-19(16-21(23)25(28-29)26(31)30-14-6-3-7-15-30)27-17-22-20-9-5-4-8-18(20)10-13-24(22)32-2/h4-5,8-10,13,19,27H,3,6-7,11-12,14-17H2,1-2H3
• InChIKey: JEJXSOHTWDEFPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxynaphthalen-1-yl)methyl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(2-methoxynaphthalen-1-yl)methyl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[(2-methoxy-1-naphthyl)methyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54909533
• LogD (pH = 7.4): 1.9064476
• Log P: 3.6469214
• 摩尔折射率: 138.7445 cm^3
• 极化性: 49.689255 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.88
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4