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

• ChemBase编号: 772741
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1c[nH]c2c1cccc2)C(=O)N1CCOCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1c[nH]c2c1cccc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H31N5O2/c1-2-29-22-8-7-18(25-10-9-17-16-26-21-6-4-3-5-19(17)21)15-20(22)23(27-29)24(30)28-11-13-31-14-12-28/h3-6,16,18,25-26H,2,7-15H2,1H3
• InChIKey: VMMWIKPVFBTXHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(1H-indol-3-yl)ethyl]-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[2-(1H-indol-3-yl)ethyl]-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-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): -0.7289892
• LogD (pH = 7.4): -0.033551686
• Log P: 2.4904804
• 摩尔折射率: 133.3537 cm^3
• 极化性: 47.317688 Å^3
• 极化表面积: 75.18 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: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -4.98
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 5