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

• ChemBase编号: 775462
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCN1CCOCC1)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCN1CCOCC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H35N5O2/c1-2-9-27-20-7-6-18(23-8-12-25-13-15-29-16-14-25)17-19(20)21(24-27)22(28)26-10-4-3-5-11-26/h2,18,23H,1,3-17H2
• InChIKey: ASLDOYFXDRQXOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5556312
• LogD (pH = 7.4): -0.30536342
• Log P: 1.6220366
• 摩尔折射率: 127.4748 cm^3
• 极化性: 44.288906 Å^3
• 极化表面积: 62.63 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: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.75
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7