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

• ChemBase编号: 695039
• 分子式: C24H32ClN5O
• 平均质量: 441.99678
• 单一同位素质量: 441.22953835
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCc1c(Cl)cccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1ccccc1Cl)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C24H32ClN5O/c1-3-12-30-22-9-8-19(26-11-10-18-6-4-5-7-21(18)25)17-20(22)23(27-30)24(31)29-15-13-28(2)14-16-29/h3-7,19,26H,1,8-17H2,2H3
• InChIKey: GCNMDHMYEKARNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)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-(2-chlorophenyl)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-(2-chlorophenyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9501332
• LogD (pH = 7.4): 1.0914462
• Log P: 3.4358249
• 摩尔折射率: 138.4617 cm^3
• 极化性: 48.335705 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: 2.82
• LOG S: -4.49
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7