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

• ChemBase编号: 523510
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCc1ccncc1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1ccncc1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H33N5O/c1-2-15-29-22-8-7-20(26-14-11-19-9-12-25-13-10-19)18-21(22)23(27-29)24(30)28-16-5-3-4-6-17-28/h2,9-10,12-13,20,26H,1,3-8,11,14-18H2
• InChIKey: XUSGFTJAVMRQIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-N-[2-(pyridin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-N-[2-(pyridin-4-yl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-N-[2-(4-pyridinyl)ethyl]-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): -0.35640585
• LogD (pH = 7.4): 0.7790024
• Log P: 3.061923
• 摩尔折射率: 132.1929 cm^3
• 极化性: 45.8885 Å^3
• 极化表面积: 63.05 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: 1.62
• LOG S: -5.09
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7