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

• ChemBase编号: 849012
• 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)NCc1cc(c(cc1)OC)OC)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(CNC2CCc3c(C2)c(nn3C)C(=O)N2CCSCC2)ccc1OC
• InChI: InChI=1S/C22H30N4O3S/c1-25-18-6-5-16(23-14-15-4-7-19(28-2)20(12-15)29-3)13-17(18)21(24-25)22(27)26-8-10-30-11-9-26/h4,7,12,16,23H,5-6,8-11,13-14H2,1-3H3
• InChIKey: JPFBIKCEFPNMEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(3,4-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): -1.1078731
• LogD (pH = 7.4): 0.19613473
• Log P: 2.010566
• 摩尔折射率: 131.9756 cm^3
• 极化性: 45.92803 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: -4.76
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4