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

• ChemBase编号: 704872
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1cc(OC)ccc1)C(=O)N1CCOCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1cccc(c1)OC)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H32N4O3/c1-3-9-27-21-8-7-18(24-16-17-5-4-6-19(14-17)29-2)15-20(21)22(25-27)23(28)26-10-12-30-13-11-26/h4-6,14,18,24H,3,7-13,15-16H2,1-2H3
• InChIKey: WBZQFIJAICAIBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(3-methoxybenzyl)-3-(4-morpholinylcarbonyl)-1-propyl-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): -0.66731274
• LogD (pH = 7.4): 0.5851821
• Log P: 2.4679084
• 摩尔折射率: 128.4994 cm^3
• 极化性: 44.715824 Å^3
• 极化表面积: 68.62 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: 1.82
• LOG S: -4.15
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4