3-(azepane-1-carbonyl)-N-[2-(morpholin-4-yl)ethyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 715607
• 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)NCCN1CCOCC1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCN1CCOCC1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H37N5O2/c1-2-10-28-21-8-7-19(24-9-13-26-14-16-30-17-15-26)18-20(21)22(25-28)23(29)27-11-5-3-4-6-12-27/h2,19,24H,1,3-18H2
• InChIKey: YYTMKAHJQNHMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-[2-(morpholin-4-yl)ethyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-[2-(morpholin-4-yl)ethyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-N-[2-(4-morpholinyl)ethyl]-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): -1.1110625
• LogD (pH = 7.4): 0.13920526
• Log P: 2.0666053
• 摩尔折射率: 132.0758 cm^3
• 极化性: 46.12911 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: 1.65
• LOG S: -2.8
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7