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

• ChemBase编号: 858310
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1ccccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1ccccc1)C)N1CCSCC1
• InChI: InChI=1S/C20H26N4OS/c1-23-18-8-7-16(21-14-15-5-3-2-4-6-15)13-17(18)19(22-23)20(25)24-9-11-26-12-10-24/h2-6,16,21H,7-14H2,1H3
• InChIKey: PWGHOFWUWHORKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-benzyl-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-benzyl-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.83887124
• LogD (pH = 7.4): 0.29681993
• Log P: 2.3259084
• 摩尔折射率: 119.0492 cm^3
• 极化性: 40.87813 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.57
• LOG S: -4.92
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4