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

• ChemBase编号: 319530
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCc1c[nH]c2c1cccc2)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1c[nH]c2c1cccc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H31N5O2/c1-2-11-30-23-8-7-19(26-10-9-18-17-27-22-6-4-3-5-20(18)22)16-21(23)24(28-30)25(31)29-12-14-32-15-13-29/h2-6,17,19,26-27H,1,7-16H2
• InChIKey: FQFOAJRJQFIFOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.167572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35442474
• LogD (pH = 7.4): 0.3428385
• Log P: 2.8649223
• 摩尔折射率: 137.7678 cm^3
• 极化性: 49.001614 Å^3
• 极化表面积: 75.18 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: 2
• Log P: 1.52
• LOG S: -5.13
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 7