N-[(3-fluoro-4-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: 423195
• 分子式: C24H32FN5O
• 平均质量: 425.5421832
• 单一同位素质量: 425.25908889
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cc(c(cc1)C)F)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccc(c(c1)F)C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C24H32FN5O/c1-4-9-30-22-8-7-19(26-16-18-6-5-17(2)21(25)14-18)15-20(22)23(27-30)24(31)29-12-10-28(3)11-13-29/h4-6,14,19,26H,1,7-13,15-16H2,2-3H3
• InChIKey: LEGSYMJZXUCXQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluoro-4-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-fluoro-4-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-fluoro-4-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): -1.1111658
• LogD (pH = 7.4): 1.2947232
• Log P: 3.1992424
• 摩尔折射率: 134.1595 cm^3
• 极化性: 46.126324 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: 2.83
• LOG S: -4.47
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6