N-[2-(diethylamino)ethyl]-N-methyl-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 319253
• 分子式: C23H41N5O2
• 平均质量: 419.60394
• 单一同位素质量: 419.32602558
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(CCN(CC)CC)C)C(=O)N1CCOCC1
• Canonical SMILES: CCN(CCN(C1CCc2c(C1)c(nn2CC(C)C)C(=O)N1CCOCC1)C)CC
• InChI: InChI=1S/C23H41N5O2/c1-6-26(7-2)11-10-25(5)19-8-9-21-20(16-19)22(24-28(21)17-18(3)4)23(29)27-12-14-30-15-13-27/h18-19H,6-17H2,1-5H3
• InChIKey: NKLREDNYERYIGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-methyl-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-methyl-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N,N-diethyl-N'-[1-isobutyl-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-N'-methyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2653625
• LogD (pH = 7.4): 0.07824698
• Log P: 2.3813877
• 摩尔折射率: 134.7062 cm^3
• 极化性: 47.018818 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -1.63
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5