3-(4-methylpiperazine-1-carbonyl)-1-propyl-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 681842
• 分子式: C22H33N5OS
• 平均质量: 415.59532
• 单一同位素质量: 415.2405817
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCCc1sccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCCc1cccs1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C22H33N5OS/c1-3-10-27-20-7-6-17(23-9-8-18-5-4-15-29-18)16-19(20)21(24-27)22(28)26-13-11-25(2)12-14-26/h4-5,15,17,23H,3,6-14,16H2,1-2H3
• InChIKey: ZBYGYOXVRCHKPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylpiperazine-1-carbonyl)-1-propyl-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(4-methylpiperazine-1-carbonyl)-1-propyl-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-[(4-methyl-1-piperazinyl)carbonyl]-1-propyl-N-[2-(2-thienyl)ethyl]-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): -1.4985888
• LogD (pH = 7.4): 0.50139534
• Log P: 2.8927422
• 摩尔折射率: 130.7671 cm^3
• 极化性: 45.286194 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.22
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5