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

• ChemBase编号: 502137
• 分子式: C23H32N4O3S
• 平均质量: 444.59018
• 单一同位素质量: 444.2195119
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1cc(c(cc1)OC)OC)C)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(ccc1OC)CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1)C
• InChI: InChI=1S/C23H32N4O3S/c1-25(15-16-5-8-20(29-3)21(13-16)30-4)17-6-7-19-18(14-17)22(24-26(19)2)23(28)27-9-11-31-12-10-27/h5,8,13,17H,6-7,9-12,14-15H2,1-4H3
• InChIKey: CRCMFZXZWXRCQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-N,1-dimethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N,1-dimethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(3,4-dimethoxybenzyl)-N,1-dimethyl-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: 0
• LogD (pH = 5.5): -0.73774856
• LogD (pH = 7.4): 0.9107262
• Log P: 2.3936138
• 摩尔折射率: 137.2703 cm^3
• 极化性: 47.766285 Å^3
• 极化表面积: 59.83 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: 0
• Log P: 1.7
• LOG S: -3.78
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4