N-[3-(morpholin-4-yl)propyl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 516651
• 分子式: C22H37N5O2S
• 平均质量: 435.62648
• 单一同位素质量: 435.26679645
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCCCN1CCOCC1)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCCCN1CCOCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H37N5O2S/c1-2-7-27-20-5-4-18(23-6-3-8-25-9-13-29-14-10-25)17-19(20)21(24-27)22(28)26-11-15-30-16-12-26/h18,23H,2-17H2,1H3
• InChIKey: VPOJOHHEXCUCRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(morpholin-4-yl)propyl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[3-(morpholin-4-yl)propyl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[3-(4-morpholinyl)propyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4475775
• LogD (pH = 7.4): -1.0565112
• Log P: 1.3408695
• 摩尔折射率: 135.6682 cm^3
• 极化性: 47.517815 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.36
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6