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

• ChemBase编号: 631724
• 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)NCc1cc(ccc1)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cccc(c1)C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C24H33N5O/c1-4-10-29-22-9-8-20(25-17-19-7-5-6-18(2)15-19)16-21(22)23(26-29)24(30)28-13-11-27(3)12-14-28/h4-7,15,20,25H,1,8-14,16-17H2,2-3H3
• InChIKey: DKODSBAAJZLPLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)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-methylphenyl)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-methylbenzyl)-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): -1.2995081
• LogD (pH = 7.4): 0.9327187
• Log P: 3.0565405
• 摩尔折射率: 133.9431 cm^3
• 极化性: 46.4759 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.19
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6