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

• ChemBase编号: 842112
• 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)NCCc1cnccc1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1cccnc1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H33N5O/c1-2-14-29-22-10-9-20(26-13-11-19-8-7-12-25-18-19)17-21(22)23(27-29)24(30)28-15-5-3-4-6-16-28/h2,7-8,12,18,20,26H,1,3-6,9-11,13-17H2
• InChIKey: URMYMEGMNXRZOE-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-3-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-3-yl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-N-[2-(3-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): -0.1391629
• LogD (pH = 7.4): 0.8149123
• Log P: 3.061923
• 摩尔折射率: 132.1929 cm^3
• 极化性: 45.889877 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