N-ethyl-N-(2-methylprop-2-en-1-yl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 780297
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CC(=C)C)CC)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CC(=C)C)CC)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H34N4O/c1-5-12-26-20-11-10-18(24(6-2)16-17(3)4)15-19(20)21(23-26)22(27)25-13-8-7-9-14-25/h5,18H,1,3,6-16H2,2,4H3
• InChIKey: ODSFWFFLEUOSBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-methylprop-2-en-1-yl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-ethyl-N-(2-methylprop-2-en-1-yl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-ethyl-N-(2-methyl-2-propen-1-yl)-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29737923
• LogD (pH = 7.4): 1.8518114
• Log P: 3.5363595
• 摩尔折射率: 123.8692 cm^3
• 极化性: 42.557335 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.08
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6