1-({[3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}methyl)cyclohexan-1-ol

• ChemBase编号: 353141
• 分子式: C23H37N5O2
• 平均质量: 415.57218
• 单一同位素质量: 415.29472545
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC1(O)CCCCC1)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC1(O)CCCCC1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C23H37N5O2/c1-3-11-28-20-8-7-18(24-17-23(30)9-5-4-6-10-23)16-19(20)21(25-28)22(29)27-14-12-26(2)13-15-27/h3,18,24,30H,1,4-17H2,2H3
• InChIKey: XXUWKEHWNXFYTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}methyl)cyclohexan-1-ol
• IUPAC传统名: 1-({[3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino}methyl)cyclohexan-1-ol
• 别名: 1-[({1-allyl-3-[(4-methyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-yl}amino)methyl]cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.421446
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5144567
• LogD (pH = 7.4): -0.33558065
• Log P: 1.8515832
• 摩尔折射率: 131.4854 cm^3
• 极化性: 46.05685 Å^3
• 极化表面积: 73.63 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: 6
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.59
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 6