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

• ChemBase编号: 723716
• 分子式: C24H39N5O2
• 平均质量: 429.59876
• 单一同位素质量: 429.31037551
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC(N1CCOCC1)(C)C)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC(N1CCOCC1)(C)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C24H39N5O2/c1-4-10-29-21-9-8-19(25-18-24(2,3)28-13-15-31-16-14-28)17-20(21)22(26-29)23(30)27-11-6-5-7-12-27/h4,19,25H,1,5-18H2,2-3H3
• InChIKey: RIGZJILWSBNECL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(morpholin-4-yl)propyl]-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-methyl-2-(morpholin-4-yl)propyl]-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-[2-methyl-2-(4-morpholinyl)propyl]-3-(1-piperidinylcarbonyl)-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): -0.98458886
• LogD (pH = 7.4): 0.08628379
• Log P: 2.3191884
• 摩尔折射率: 136.5318 cm^3
• 极化性: 47.96978 Å^3
• 极化表面积: 62.63 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: 1.8
• LOG S: -3.47
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7