ethyl 4-{[1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 709258
• 分子式: C23H37N5O3S
• 平均质量: 463.63658
• 单一同位素质量: 463.26171107
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NC1CCN(C(=O)OCC)CC1)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NC1CCN(CC1)C(=O)OCC)C(=O)N1CCSCC1
• InChI: InChI=1S/C23H37N5O3S/c1-3-9-28-20-6-5-18(24-17-7-10-27(11-8-17)23(30)31-4-2)16-19(20)21(25-28)22(29)26-12-14-32-15-13-26/h17-18,24H,3-16H2,1-2H3
• InChIKey: NASCSQIVHJKVJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[1-propyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4934218
• LogD (pH = 7.4): -0.6154926
• Log P: 1.7105652
• 摩尔折射率: 139.8037 cm^3
• 极化性: 49.066803 Å^3
• 极化表面积: 79.7 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: 1.44
• LOG S: -6.34
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3