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

• ChemBase编号: 610668
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCCc1ccccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCCc1ccccc1)CC2)C)N1CCSCC1
• InChI: InChI=1S/C22H30N4OS/c1-25-20-10-9-18(23-11-5-8-17-6-3-2-4-7-17)16-19(20)21(24-25)22(27)26-12-14-28-15-13-26/h2-4,6-7,18,23H,5,8-16H2,1H3
• InChIKey: OEVVWLBAFLPCOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(3-phenylpropyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-N-(3-phenylpropyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-methyl-N-(3-phenylpropyl)-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): -0.15557002
• LogD (pH = 7.4): 0.6053748
• Log P: 3.0591383
• 摩尔折射率: 128.4052 cm^3
• 极化性: 44.488235 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -5.76
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6