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

• ChemBase编号: 831655
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1ccc(cc1)OC)C(=O)N1CCCCC1
• Canonical SMILES: COc1ccc(cc1)CCNC1CCc2c(C1)c(nn2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H32N4O2/c1-26-21-11-8-18(24-13-12-17-6-9-19(29-2)10-7-17)16-20(21)22(25-26)23(28)27-14-4-3-5-15-27/h6-7,9-10,18,24H,3-5,8,11-16H2,1-2H3
• InChIKey: YIRHIZJSYLVTOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[2-(4-methoxyphenyl)ethyl]-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): -0.26325136
• LogD (pH = 7.4): 0.5604076
• Log P: 2.9461057
• 摩尔折射率: 127.0493 cm^3
• 极化性: 43.94174 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: 1.7
• LOG S: -5.14
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5