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

• ChemBase编号: 387899
• 分子式: C19H26N4OS2
• 平均质量: 390.56594
• 单一同位素质量: 390.15480347
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1cscc1)C)C(=O)N1CCSCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1)Cc1cscc1
• InChI: InChI=1S/C19H26N4OS2/c1-21(12-14-5-8-26-13-14)15-3-4-17-16(11-15)18(20-22(17)2)19(24)23-6-9-25-10-7-23/h5,8,13,15H,3-4,6-7,9-12H2,1-2H3
• InChIKey: HNRHLLMIPVAULA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.15
• LOG S: -4.04
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 121.4497 cm^3
• 极化性: 41.383442 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.61972535
• LogD (pH = 7.4): 1.042966
• Log P: 2.4893982