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

• ChemBase编号: 462716
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC)C(=O)N1CCCCCC1
• InChI: InChI=1S/C19H30N4O/c1-3-11-23-17-10-9-15(20-4-2)14-16(17)18(21-23)19(24)22-12-7-5-6-8-13-22/h3,15,20H,1,4-14H2,2H3
• InChIKey: RDZZLQRXVJGSHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-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-ethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-N-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5762296
• LogD (pH = 7.4): 0.34188655
• Log P: 2.623269
• 摩尔折射率: 109.7308 cm^3
• 极化性: 37.269745 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.93
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3