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

• ChemBase编号: 661328
• 分子式: C23H29F2N5O
• 平均质量: 429.5060664
• 单一同位素质量: 429.23401701
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(c(F)ccc1)F)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cccc(c1F)F)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C23H29F2N5O/c1-3-9-30-20-8-7-17(26-15-16-5-4-6-19(24)21(16)25)14-18(20)22(27-30)23(31)29-12-10-28(2)11-13-29/h3-6,17,26H,1,7-15H2,2H3
• InChIKey: BLXLAGNBADNTEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluorophenyl)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-[(2,3-difluorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(2,3-difluorobenzyl)-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): -1.1706042
• LogD (pH = 7.4): 1.614342
• Log P: 2.828523
• 摩尔折射率: 129.3347 cm^3
• 极化性: 44.053013 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: 2.4
• LOG S: -5.0
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6