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

• ChemBase编号: 439651
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC1(O)CCCCC1)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC1(O)CCCCC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H34N4O3/c1-2-10-26-19-7-6-17(23-16-22(28)8-4-3-5-9-22)15-18(19)20(24-26)21(27)25-11-13-29-14-12-25/h2,17,23,28H,1,3-16H2
• InChIKey: WIRAKQGIPNAHNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[3-(morpholine-4-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-(morpholine-4-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-morpholinylcarbonyl)-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): -1.3925855
• LogD (pH = 7.4): -0.32853627
• Log P: 1.7859632
• 摩尔折射率: 124.5098 cm^3
• 极化性: 43.393806 Å^3
• 极化表面积: 79.62 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: 1.13
• LOG S: -4.04
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6