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

• ChemBase编号: 533417
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc2c(OCO2)cc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1ccc2c(c1)OCO2)C)N1CCSCC1
• InChI: InChI=1S/C21H26N4O3S/c1-24-17-4-3-15(22-12-14-2-5-18-19(10-14)28-13-27-18)11-16(17)20(23-24)21(26)25-6-8-29-9-7-25/h2,5,10,15,22H,3-4,6-9,11-13H2,1H3
• InChIKey: XYKUBOKCLTZCKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-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-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-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): -1.1614403
• LogD (pH = 7.4): 0.16403395
• Log P: 1.9491419
• 摩尔折射率: 124.8161 cm^3
• 极化性: 43.36559 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -4.4
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4