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

• ChemBase编号: 713431
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc2c(OCO2)cc1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccc2c(c1)OCO2)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H28N4O3S/c1-2-26-18-5-4-16(23-13-15-3-6-19-20(11-15)29-14-28-19)12-17(18)21(24-26)22(27)25-7-9-30-10-8-25/h3,6,11,16,23H,2,4-5,7-10,12-14H2,1H3
• InChIKey: FWDARNRONXALFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(4-thiomorpholinylcarbonyl)-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): -0.8042053
• LogD (pH = 7.4): 0.52239263
• Log P: 2.30595
• 摩尔折射率: 129.5647 cm^3
• 极化性: 45.202183 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: 1.67
• LOG S: -4.57
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4