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

• ChemBase编号: 398474
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(CCc1cc(c(cc1)OC)OC)C)C(=O)N1CCCCC1
• Canonical SMILES: COc1cc(CCN(C2CCc3c(C2)c(nn3C)C(=O)N2CCCCC2)C)ccc1OC
• InChI: InChI=1S/C25H36N4O3/c1-27(15-12-18-8-11-22(31-3)23(16-18)32-4)19-9-10-21-20(17-19)24(26-28(21)2)25(30)29-13-6-5-7-14-29/h8,11,16,19H,5-7,9-10,12-15,17H2,1-4H3
• InChIKey: XPJOSTJUCZPZHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N,1-dimethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N,1-dimethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N,1-dimethyl-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.17825922
• LogD (pH = 7.4): 1.1997397
• Log P: 3.1714823
• 摩尔折射率: 138.8072 cm^3
• 极化性: 48.30615 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 1.98
• LOG S: -4.49
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5