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

• ChemBase编号: 743907
• 分子式: C21H32N4OS
• 平均质量: 388.56998
• 单一同位素质量: 388.22968266
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CC(=C)C)CC)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CC(=C)C)CC)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H32N4OS/c1-5-9-25-19-8-7-17(23(6-2)15-16(3)4)14-18(19)20(22-25)21(26)24-10-12-27-13-11-24/h5,17H,1,3,6-15H2,2,4H3
• InChIKey: JSXBJUKDDRORPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-methylprop-2-en-1-yl)-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-ethyl-N-(2-methylprop-2-en-1-yl)-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-ethyl-N-(2-methyl-2-propen-1-yl)-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): -0.1918183
• LogD (pH = 7.4): 1.3626249
• Log P: 3.047152
• 摩尔折射率: 127.0873 cm^3
• 极化性: 43.77507 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.95
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6