N-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 513067
• 分子式: C22H30N4O3S
• 平均质量: 430.5636
• 单一同位素质量: 430.20386184
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(c(OC)ccc1)OC)C(=O)N1CCSCC1
• Canonical SMILES: COc1c(CNC2CCc3c(C2)c(nn3C)C(=O)N2CCSCC2)cccc1OC
• InChI: InChI=1S/C22H30N4O3S/c1-25-18-8-7-16(23-14-15-5-4-6-19(28-2)21(15)29-3)13-17(18)20(24-25)22(27)26-9-11-30-12-10-26/h4-6,16,23H,7-14H2,1-3H3
• InChIKey: UKMMINCAPAYDAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2,3-dimethoxybenzyl)-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): -0.9363293
• LogD (pH = 7.4): 0.64389324
• Log P: 2.010566
• 摩尔折射率: 131.9756 cm^3
• 极化性: 45.92826 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -4.53
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4