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

• ChemBase编号: 601526
• 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)NCC(CN(C)C)(C)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCC(CN(C)C)(C)C)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C23H41N5O2/c1-17(2)14-28-20-8-7-18(24-15-23(3,4)16-26(5)6)13-19(20)21(25-28)22(29)27-9-11-30-12-10-27/h17-18,24H,7-16H2,1-6H3
• InChIKey: ZSIJGMUDFDEDHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N'-[1-isobutyl-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-N,N,2,2-tetramethyl-1,3-propanediamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3800457
• LogD (pH = 7.4): -0.9602036
• Log P: 2.3163588
• 摩尔折射率: 133.539 cm^3
• 极化性: 47.018826 Å^3
• 极化表面积: 62.63 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: 1.82
• LOG S: -2.59
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6