N-[(3,5-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: 755120
• 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)NCc1cc(cc(c1)F)F)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cc(F)cc(c1)F)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C23H29F2N5O/c1-3-6-30-21-5-4-19(26-15-16-11-17(24)13-18(25)12-16)14-20(21)22(27-30)23(31)29-9-7-28(2)8-10-29/h3,11-13,19,26H,1,4-10,14-15H2,2H3
• InChIKey: PUMDEJJOPKTCIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-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-[(3,5-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-(3,5-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): -1.3852723
• LogD (pH = 7.4): 1.2185419
• Log P: 2.828523
• 摩尔折射率: 129.3347 cm^3
• 极化性: 44.055264 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: 2.47
• LOG S: -4.34
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6