1-ethyl-N-(furan-2-ylmethyl)-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 613955
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1occc1)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccco1)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H28N4O2/c1-2-24-18-9-8-15(21-14-16-7-6-12-26-16)13-17(18)19(22-24)20(25)23-10-4-3-5-11-23/h6-7,12,15,21H,2-5,8-11,13-14H2,1H3
• InChIKey: YPSQZNGWBVGWMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-2-ylmethyl)-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-(furan-2-ylmethyl)-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-(2-furylmethyl)-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37036553
• LogD (pH = 7.4): 1.3572706
• Log P: 2.2321703
• 摩尔折射率: 112.9706 cm^3
• 极化性: 38.373383 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -4.21
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4