N-[(2-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: 707603
• 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)NCc1c(C)cccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccccc1C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C24H33N5O/c1-4-11-29-22-10-9-20(25-17-19-8-6-5-7-18(19)2)16-21(22)23(26-29)24(30)28-14-12-27(3)13-15-28/h4-8,20,25H,1,9-17H2,2-3H3
• InChIKey: URPUHDQMGZQXRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-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-[(2-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-(2-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): -1.3048474
• LogD (pH = 7.4): 0.8998548
• Log P: 3.0565405
• 摩尔折射率: 133.9431 cm^3
• 极化性: 46.476124 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: 2.64
• LOG S: -3.94
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6