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

• ChemBase编号: 832641
• 分子式: C26H35N5O
• 平均质量: 433.589
• 单一同位素质量: 433.28416077
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1c[nH]c2c1cccc2)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1c[nH]c2c1cccc2)C(=O)N1CCCCCC1
• InChI: InChI=1S/C26H35N5O/c1-2-31-24-12-11-20(27-14-13-19-18-28-23-10-6-5-9-21(19)23)17-22(24)25(29-31)26(32)30-15-7-3-4-8-16-30/h5-6,9-10,18,20,27-28H,2-4,7-8,11-17H2,1H3
• InChIKey: FYQVTPTVBSFJRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-ethyl-N-[2-(1H-indol-3-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-ethyl-N-[2-(1H-indol-3-yl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-1-ethyl-N-[2-(1H-indol-3-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• Acid pKa: 17.167572
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7844441
• LogD (pH = 7.4): 1.4798522
• Log P: 4.003916
• 摩尔折射率: 141.0222 cm^3
• 极化性: 50.326218 Å^3
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -6.16
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5