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

• ChemBase编号: 315554
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc2c(OCO2)cc1)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccc2c(c1)OCO2)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H30N4O3/c1-2-27-19-8-7-17(24-14-16-6-9-20-21(12-16)30-15-29-20)13-18(19)22(25-27)23(28)26-10-4-3-5-11-26/h6,9,12,17,24H,2-5,7-8,10-11,13-15H2,1H3
• InChIKey: FNWKHVFJOMXBBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-1-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): -0.31500134
• LogD (pH = 7.4): 1.0115877
• Log P: 2.7951572
• 摩尔折射率: 126.3466 cm^3
• 极化性: 43.973896 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -4.6
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4