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

• ChemBase编号: 747600
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCN1CCCCC1)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCN1CCCCC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H37N5O/c1-2-27-20-10-9-18(23-11-16-25-12-5-3-6-13-25)17-19(20)21(24-27)22(28)26-14-7-4-8-15-26/h18,23H,2-17H2,1H3
• InChIKey: YXAJOLUYKJTLLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(piperidin-1-yl)ethyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[2-(piperidin-1-yl)ethyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-3-(1-piperidinylcarbonyl)-N-[2-(1-piperidinyl)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): -1.9174091
• LogD (pH = 7.4): 0.26298794
• Log P: 2.3164613
• 摩尔折射率: 126.1282 cm^3
• 极化性: 43.754726 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 2.07
• LOG S: -3.8
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5