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

• ChemBase编号: 398087
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1c(OC)cccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1ccccc1OC)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C24H35N5O2/c1-4-11-29-21-10-9-19(25-17-18-7-5-6-8-22(18)31-3)16-20(21)23(26-29)24(30)28-14-12-27(2)13-15-28/h5-8,19,25H,4,9-17H2,1-3H3
• InChIKey: ZEGAMHCJMLRRPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2-methoxybenzyl)-3-[(4-methyl-1-piperazinyl)carbonyl]-1-propyl-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): -1.6575886
• LogD (pH = 7.4): 0.9778088
• Log P: 2.5335283
• 摩尔折射率: 135.475 cm^3
• 极化性: 47.385006 Å^3
• 极化表面积: 62.63 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: 2.26
• LOG S: -3.88
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4