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

• ChemBase编号: 563574
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCc1ccccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1ccccc1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C24H33N5O/c1-3-13-29-22-10-9-20(25-12-11-19-7-5-4-6-8-19)18-21(22)23(26-29)24(30)28-16-14-27(2)15-17-28/h3-8,20,25H,1,9-18H2,2H3
• InChIKey: WMBHCIWGANHNTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylpiperazine-1-carbonyl)-N-(2-phenylethyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(4-methylpiperazine-1-carbonyl)-N-(2-phenylethyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-[(4-methyl-1-piperazinyl)carbonyl]-N-(2-phenylethyl)-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): -1.5654565
• LogD (pH = 7.4): 0.36872488
• Log P: 2.8317802
• 摩尔折射率: 133.6569 cm^3
• 极化性: 46.478954 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: 2.11
• LOG S: -4.04
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7