2,2-dimethyl-3-{[1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}propan-1-ol

• ChemBase编号: 409732
• 分子式: C20H34N4O2S
• 平均质量: 394.57456
• 单一同位素质量: 394.24024735
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCC(CO)(C)C)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCC(CO)(C)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H34N4O2S/c1-4-7-24-17-6-5-15(21-13-20(2,3)14-25)12-16(17)18(22-24)19(26)23-8-10-27-11-9-23/h15,21,25H,4-14H2,1-3H3
• InChIKey: DJXQUMSLYRPAIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-3-{[1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}propan-1-ol
• IUPAC传统名: 2,2-dimethyl-3-{[1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]amino}propan-1-ol
• 别名: 2,2-dimethyl-3-{[1-propyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}-1-propanol

理论计算性质

JChem

• Acid pKa: 15.088727
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3475529
• LogD (pH = 7.4): -0.23660725
• Log P: 1.8222985
• 摩尔折射率: 123.6262 cm^3
• 极化性: 42.964222 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -4.35
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5