N-methyl-N-(2-methylpropyl)-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 513854
• 分子式: C20H32N4OS
• 平均质量: 376.55928
• 单一同位素质量: 376.22968266
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CC(C)C)C)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CC(C)C)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H32N4OS/c1-5-8-24-18-7-6-16(22(4)14-15(2)3)13-17(18)19(21-24)20(25)23-9-11-26-12-10-23/h5,15-16H,1,6-14H2,2-4H3
• InChIKey: SDMREDOYHPQAOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-methylpropyl)-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-methyl-N-(2-methylpropyl)-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-isobutyl-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): -0.46148223
• LogD (pH = 7.4): 0.68805265
• Log P: 2.9600363
• 摩尔折射率: 122.6382 cm^3
• 极化性: 42.173885 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.31
• LOG S: -4.05
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5