N,1-dimethyl-N-(2-phenylethyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 595536
• 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)N(CCc1ccccc1)C)C(=O)N1CCSCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1)CCc1ccccc1
• InChI: InChI=1S/C22H30N4OS/c1-24(11-10-17-6-4-3-5-7-17)18-8-9-20-19(16-18)21(23-25(20)2)22(27)26-12-14-28-15-13-26/h3-7,18H,8-16H2,1-2H3
• InChIKey: VWKCPUJWWCHBRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-(2-phenylethyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N,1-dimethyl-N-(2-phenylethyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N,1-dimethyl-N-(2-phenylethyl)-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): -0.37287915
• LogD (pH = 7.4): 0.95410275
• Log P: 2.9976175
• 摩尔折射率: 129.0989 cm^3
• 极化性: 44.487465 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: 2.03
• LOG S: -4.83
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5