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

• ChemBase编号: 706226
• 分子式: C20H32N4O2S
• 平均质量: 392.55868
• 单一同位素质量: 392.22459728
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCOC(C)C)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCOC(C)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H32N4O2S/c1-4-8-24-18-6-5-16(21-7-11-26-15(2)3)14-17(18)19(22-24)20(25)23-9-12-27-13-10-23/h4,15-16,21H,1,5-14H2,2-3H3
• InChIKey: JSWYRUQRNMFIGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(prop-2-en-1-yl)-N-[2-(propan-2-yloxy)ethyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(2-isopropoxyethyl)-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(2-isopropoxyethyl)-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0178685
• LogD (pH = 7.4): 0.38504547
• Log P: 2.0590925
• 摩尔折射率: 123.8102 cm^3
• 极化性: 42.87144 Å^3
• 极化表面积: 59.39 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: 1.31
• LOG S: -4.62
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7