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

• ChemBase编号: 498991
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1cc(c(cc1)OC)OC)C(=O)N1CCCCC1
• Canonical SMILES: COc1cc(CCNC2CCc3c(C2)c(nn3C)C(=O)N2CCCCC2)ccc1OC
• InChI: InChI=1S/C24H34N4O3/c1-27-20-9-8-18(25-12-11-17-7-10-21(30-2)22(15-17)31-3)16-19(20)23(26-27)24(29)28-13-5-4-6-14-28/h7,10,15,18,25H,4-6,8-9,11-14,16H2,1-3H3
• InChIKey: ZJQAJBPUXMBGFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4180186
• LogD (pH = 7.4): 0.435919
• Log P: 2.7884345
• 摩尔折射率: 133.5125 cm^3
• 极化性: 46.46657 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 1.44
• LOG S: -5.09
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5