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

• ChemBase编号: 695757
• 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)N(Cc1cc(OC)ccc1)C)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1cccc(c1)OC)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H32N4O3/c1-4-10-28-22-9-8-19(26(2)17-18-6-5-7-20(15-18)30-3)16-21(22)23(25-28)24(29)27-11-13-31-14-12-27/h4-7,15,19H,1,8-14,16-17H2,2-3H3
• InChIKey: WCXRELSTLFCRRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-N-methyl-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-N-methyl-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(3-methoxybenzyl)-N-methyl-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: 0
• LogD (pH = 5.5): -0.48768184
• LogD (pH = 7.4): 1.1151215
• Log P: 2.7028756
• 摩尔折射率: 133.6842 cm^3
• 极化性: 46.391327 Å^3
• 极化表面积: 59.83 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: 0
• Log P: 2.0
• LOG S: -2.83
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6