3-(azepane-1-carbonyl)-5-[4-(morpholin-4-yl)piperidin-1-yl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 764599
• 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)N1CCC(N2CCOCC2)CC1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCC(CC1)N1CCOCC1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C26H41N5O2/c1-2-11-31-24-8-7-22(28-14-9-21(10-15-28)29-16-18-33-19-17-29)20-23(24)25(27-31)26(32)30-12-5-3-4-6-13-30/h2,21-22H,1,3-20H2
• InChIKey: HXLWBFQZLHLWHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-5-[4-(morpholin-4-yl)piperidin-1-yl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-(azepane-1-carbonyl)-5-[4-(morpholin-4-yl)piperidin-1-yl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-5-[4-(4-morpholinyl)-1-piperidinyl]-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2936178
• LogD (pH = 7.4): 1.0335627
• Log P: 2.4578147
• 摩尔折射率: 144.8025 cm^3
• 极化性: 50.924232 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.96
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5