1-propyl-5-(pyrrolidin-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 860570
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCCC1)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C19H30N4OS/c1-2-7-23-17-6-5-15(21-8-3-4-9-21)14-16(17)18(20-23)19(24)22-10-12-25-13-11-22/h15H,2-14H2,1H3
• InChIKey: CRRNWELUBVUGQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-propyl-5-(pyrrolidin-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-propyl-5-(pyrrolidin-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 1-propyl-5-(1-pyrrolidinyl)-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8114751
• LogD (pH = 7.4): 0.8672594
• Log P: 2.2696111
• 摩尔折射率: 116.5449 cm^3
• 极化性: 39.768456 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: 1.87
• LOG S: -4.05
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2