N-[(5-fluoro-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: 727843
• 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)NCc1c(ccc(c1)F)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cc(F)ccc1C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C24H32FN5O/c1-4-9-30-22-8-7-20(26-16-18-14-19(25)6-5-17(18)2)15-21(22)23(27-30)24(31)29-12-10-28(3)11-13-29/h4-6,14,20,26H,1,7-13,15-16H2,2-3H3
• InChIKey: ZBERUDAGQMRKQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-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-[(5-fluoro-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-(5-fluoro-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): -1.1128613
• LogD (pH = 7.4): 1.2879912
• Log P: 3.1992424
• 摩尔折射率: 134.1595 cm^3
• 极化性: 46.12482 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: 2.78
• LOG S: -4.29
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6