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

• ChemBase编号: 788594
• 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)NC1CCCCC1)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NC1CCCCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H32N4OS/c1-2-10-25-19-9-8-17(22-16-6-4-3-5-7-16)15-18(19)20(23-25)21(26)24-11-13-27-14-12-24/h2,16-17,22H,1,3-15H2
• InChIKey: LSNUUFVBQXCWOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-cyclohexyl-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-cyclohexyl-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: 1
• LogD (pH = 5.5): -0.091069356
• LogD (pH = 7.4): 0.5474347
• Log P: 3.1319556
• 摩尔折射率: 124.6135 cm^3
• 极化性: 43.287006 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.35
• LOG S: -5.17
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5