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

• ChemBase编号: 379438
• 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)NCCc1ccc(cc1)OC)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1ccc(cc1)OC)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C25H35N5O2/c1-4-13-30-23-10-7-20(26-12-11-19-5-8-21(32-3)9-6-19)18-22(23)24(27-30)25(31)29-16-14-28(2)15-17-29/h4-6,8-9,20,26H,1,7,10-18H2,2-3H3
• InChIKey: HIFQFRLHBCNOBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-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-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-[2-(4-methoxyphenyl)ethyl]-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: 1
• LogD (pH = 5.5): -1.7224348
• LogD (pH = 7.4): 0.21926911
• Log P: 2.674109
• 摩尔折射率: 140.1201 cm^3
• 极化性: 48.990303 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.89
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7