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

• ChemBase编号: 746448
• 分子式: C26H41N5O2
• 平均质量: 455.63604
• 单一同位素质量: 455.32602558
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC1(N2CCCCC2)CCCC1)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC1(CCCC1)N1CCCCC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C26H41N5O2/c1-2-12-31-23-9-8-21(19-22(23)24(28-31)25(32)29-15-17-33-18-16-29)27-20-26(10-4-5-11-26)30-13-6-3-7-14-30/h2,21,27H,1,3-20H2
• InChIKey: RUTNXEKXAFJSEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(morpholine-4-carbonyl)-N-{[1-(piperidin-1-yl)cyclopentyl]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-(piperidin-1-yl)cyclopentyl]methyl}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(4-morpholinylcarbonyl)-N-{[1-(1-piperidinyl)cyclopentyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2792344
• LogD (pH = 7.4): 0.081144564
• Log P: 2.9005072
• 摩尔折射率: 143.7776 cm^3
• 极化性: 50.924236 Å^3
• 极化表面积: 62.63 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: 6
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.12
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7