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

• ChemBase编号: 623535
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCc1ccc(cc1)OC)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1ccc(cc1)OC)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H32N4O3/c1-3-12-28-22-9-6-19(25-11-10-18-4-7-20(30-2)8-5-18)17-21(22)23(26-28)24(29)27-13-15-31-16-14-27/h3-5,7-8,19,25H,1,6,9-17H2,2H3
• InChIKey: LPULZUIJMUCABT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-[2-(4-methoxyphenyl)ethyl]-3-(4-morpholinylcarbonyl)-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): -0.6005693
• LogD (pH = 7.4): 0.22631253
• Log P: 2.608489
• 摩尔折射率: 133.1445 cm^3
• 极化性: 46.317173 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -4.31
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7