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

• ChemBase编号: 731867
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC1(c2ccccc2)CCCC1)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC1(CCCC1)c1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C27H36N4O2/c1-2-14-31-24-11-10-22(19-23(24)25(29-31)26(32)30-15-17-33-18-16-30)28-20-27(12-6-7-13-27)21-8-4-3-5-9-21/h2-5,8-9,22,28H,1,6-7,10-20H2
• InChIKey: HDWCKVGRSGNOAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(morpholine-4-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(morpholine-4-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(4-morpholinylcarbonyl)-N-[(1-phenylcyclopentyl)methyl]-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): 0.7163649
• LogD (pH = 7.4): 1.430616
• Log P: 3.9345453
• 摩尔折射率: 142.9508 cm^3
• 极化性: 50.43396 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -5.49
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7