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

• ChemBase编号: 607221
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cc(ccc1)C)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cccc(c1)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C24H32N4O/c1-3-12-28-22-11-10-20(25-17-19-9-7-8-18(2)15-19)16-21(22)23(26-28)24(29)27-13-5-4-6-14-27/h3,7-9,15,20,25H,1,4-6,10-14,16-17H2,2H3
• InChIKey: VAUVFNHXQOGPOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(3-methylphenyl)methyl]-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(3-methylbenzyl)-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: 1
• LogD (pH = 5.5): 0.8912195
• LogD (pH = 7.4): 2.0085945
• Log P: 4.059787
• 摩尔折射率: 130.035 cm^3
• 极化性: 44.950558 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -5.89
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6