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

• ChemBase编号: 512208
• 分子式: C24H32N4O2S
• 平均质量: 440.60148
• 单一同位素质量: 440.22459728
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCc1cc(OC)ccc1)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1cccc(c1)OC)C(=O)N1CCSCC1
• InChI: InChI=1S/C24H32N4O2S/c1-3-11-28-22-8-7-19(25-10-9-18-5-4-6-20(16-18)30-2)17-21(22)23(26-28)24(29)27-12-14-31-15-13-27/h3-6,16,19,25H,1,7-15,17H2,2H3
• InChIKey: UBLXZGJBZBDEPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)ethyl]-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-(3-methoxyphenyl)ethyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-[2-(3-methoxyphenyl)ethyl]-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): -0.018425666
• LogD (pH = 7.4): 0.8342961
• Log P: 3.1881483
• 摩尔折射率: 139.4301 cm^3
• 极化性: 48.684475 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: 2.19
• LOG S: -5.54
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7