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

• ChemBase编号: 659322
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(c(OC)ccc1)OC)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cccc(c1OC)OC)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H32N4O4/c1-4-10-28-20-9-8-18(25-16-17-6-5-7-21(30-2)23(17)31-3)15-19(20)22(26-28)24(29)27-11-13-32-14-12-27/h4-7,18,25H,1,8-16H2,2-3H3
• InChIKey: AGQICXHDPQBDLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)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-[(2,3-dimethoxyphenyl)methyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(2,3-dimethoxybenzyl)-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7828921
• LogD (pH = 7.4): 0.79901505
• Log P: 2.1621566
• 摩尔折射率: 134.8527 cm^3
• 极化性: 47.08104 Å^3
• 极化表面积: 77.85 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: 7
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.65
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 6