N-cycloheptyl-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 567380
• 分子式: C21H34N4OS
• 平均质量: 390.58586
• 单一同位素质量: 390.24533273
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1CCCCCC1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1CCCCCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H34N4OS/c1-2-25-19-10-9-17(22-16-7-5-3-4-6-8-16)15-18(19)20(23-25)21(26)24-11-13-27-14-12-24/h16-17,22H,2-15H2,1H3
• InChIKey: MZQCNMOFDRLCEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-cycloheptyl-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-cycloheptyl-1-ethyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.024331793
• LogD (pH = 7.4): 0.55134076
• Log P: 3.2020824
• 摩尔折射率: 124.8004 cm^3
• 极化性: 43.4492 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.66
• LOG S: -5.32
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3