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

• ChemBase编号: 364071
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1ccccc1)C)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1ccccc1)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H30N4OS/c1-3-26-20-10-9-18(24(2)16-17-7-5-4-6-8-17)15-19(20)21(23-26)22(27)25-11-13-28-14-12-25/h4-8,18H,3,9-16H2,1-2H3
• InChIKey: AYPJIYMEYGDMJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-ethyl-N-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-benzyl-1-ethyl-N-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-benzyl-1-ethyl-N-methyl-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: 0
• LogD (pH = 5.5): -0.23169152
• LogD (pH = 7.4): 1.244808
• Log P: 3.0657644
• 摩尔折射率: 129.0925 cm^3
• 极化性: 44.561916 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.33
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4