N-[2-(morpholin-4-yl)ethyl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 523549
• 分子式: C21H35N5O2S
• 平均质量: 421.5999
• 单一同位素质量: 421.25114639
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCCN1CCOCC1)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCCN1CCOCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H35N5O2S/c1-2-6-26-19-4-3-17(22-5-7-24-8-12-28-13-9-24)16-18(19)20(23-26)21(27)25-10-14-29-15-11-25/h17,22H,2-16H2,1H3
• InChIKey: ABHQJERMMYSOLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[2-(4-morpholinyl)ethyl]-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): -1.8972024
• LogD (pH = 7.4): -0.6485373
• Log P: 1.2809098
• 摩尔折射率: 130.8028 cm^3
• 极化性: 45.67914 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.92
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5