N-benzyl-N,1-dimethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 565444
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1ccccc1)C)C(=O)N1CCSCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1)Cc1ccccc1
• InChI: InChI=1S/C21H28N4OS/c1-23(15-16-6-4-3-5-7-16)17-8-9-19-18(14-17)20(22-24(19)2)21(26)25-10-12-27-13-11-25/h3-7,17H,8-15H2,1-2H3
• InChIKey: QXCQUOWUTRBCDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,1-dimethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-benzyl-N,1-dimethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-benzyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.58947706
• LogD (pH = 7.4): 0.88547856
• Log P: 2.7089565
• 摩尔折射率: 124.3439 cm^3
• 极化性: 42.719887 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -4.08
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4