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

• ChemBase编号: 619729
• 分子式: C23H37N5O2S
• 平均质量: 447.63718
• 单一同位素质量: 447.26679645
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC(N1CCOCC1)(C)C)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC(N1CCOCC1)(C)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C23H37N5O2S/c1-4-7-28-20-6-5-18(24-17-23(2,3)27-8-12-30-13-9-27)16-19(20)21(25-28)22(29)26-10-14-31-15-11-26/h4,18,24H,1,5-17H2,2-3H3
• InChIKey: ARKCDVHDDGPPSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4737948
• LogD (pH = 7.4): -0.40291205
• Log P: 1.829981
• 摩尔折射率: 139.7499 cm^3
• 极化性: 49.193203 Å^3
• 极化表面积: 62.63 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: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.44
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7