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

• ChemBase编号: 849303
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCOC(C)C)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCOC(C)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H34N4O2/c1-4-24-18-9-8-16(21-10-13-26-15(2)3)14-17(18)19(22-24)20(25)23-11-6-5-7-12-23/h15-16,21H,4-14H2,1-3H3
• InChIKey: DDDVTUSTDBXGSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(piperidine-1-carbonyl)-N-[2-(propan-2-yloxy)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-(2-isopropoxyethyl)-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-(2-isopropoxyethyl)-3-(1-piperidinylcarbonyl)-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): -0.90384614
• LogD (pH = 7.4): 0.49756703
• Log P: 2.1738582
• 摩尔折射率: 116.178 cm^3
• 极化性: 39.970898 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 1.36
• LOG S: -4.47
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5