N-[(2,6-difluoro-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: 736518
• 分子式: C24H31F2N5O
• 平均质量: 443.5326464
• 单一同位素质量: 443.24966708
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(c(ccc1F)C)F)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1c(F)ccc(c1F)C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C24H31F2N5O/c1-4-9-31-21-8-6-17(27-15-19-20(25)7-5-16(2)22(19)26)14-18(21)23(28-31)24(32)30-12-10-29(3)11-13-30/h4-5,7,17,27H,1,6,8-15H2,2-3H3
• InChIKey: VYPKYENYPYMXER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-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-[(2,6-difluoro-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-(2,6-difluoro-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): -0.396695
• LogD (pH = 7.4): 2.4505608
• Log P: 3.3419445
• 摩尔折射率: 134.3759 cm^3
• 极化性: 45.81568 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: 2.97
• LOG S: -4.57
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6