N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 498344
• 分子式: C22H37N5OS
• 平均质量: 419.62708
• 单一同位素质量: 419.27188183
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC(CN(C)C)(C)C)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC(CN(C)C)(C)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H37N5OS/c1-6-9-27-19-8-7-17(23-15-22(2,3)16-25(4)5)14-18(19)20(24-27)21(28)26-10-12-29-13-11-26/h6,17,23H,1,7-16H2,2-5H3
• InChIKey: PIJXQJSCHWEAMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N'-[1-allyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-N,N,2,2-tetramethyl-1,3-propanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.312973
• LogD (pH = 7.4): -0.89212286
• Log P: 2.3829646
• 摩尔折射率: 135.2431 cm^3
• 极化性: 47.38471 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.61
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7