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

• ChemBase编号: 839984
• 分子式: C25H35N5O2
• 平均质量: 437.5777
• 单一同位素质量: 437.27907539
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1cc(OC)ccc1)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1cccc(c1)OC)C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C25H35N5O2/c1-5-11-30-23-10-9-20(28(3)18-19-7-6-8-21(16-19)32-4)17-22(23)24(26-30)25(31)29-14-12-27(2)13-15-29/h5-8,16,20H,1,9-15,17-18H2,2-4H3
• InChIKey: PZFNERXUYADDSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-N-methyl-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-N-methyl-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(3-methoxybenzyl)-N-methyl-3-[(4-methyl-1-piperazinyl)carbonyl]-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): -1.609501
• LogD (pH = 7.4): 1.1080769
• Log P: 2.7684958
• 摩尔折射率: 140.6598 cm^3
• 极化性: 49.065258 Å^3
• 极化表面积: 53.84 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: 2.44
• LOG S: -2.44
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 6