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

• ChemBase编号: 493862
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N(C)C)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(C)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C17H28N4OS/c1-4-7-21-15-6-5-13(19(2)3)12-14(15)16(18-21)17(22)20-8-10-23-11-9-20/h13H,4-12H2,1-3H3
• InChIKey: WVGAXMHNHLSIQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N,N-dimethyl-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N,N-dimethyl-1-propyl-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): -1.2712494
• LogD (pH = 7.4): 0.37471914
• Log P: 1.8638136
• 摩尔折射率: 109.0039 cm^3
• 极化性: 36.81463 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: 1.14
• LOG S: -3.15
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 1