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

• ChemBase编号: 624961
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC1CCCCC1)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC1CCCCC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H36N4O/c1-2-13-27-21-12-11-19(24-17-18-9-5-3-6-10-18)16-20(21)22(25-27)23(28)26-14-7-4-8-15-26/h2,18-19,24H,1,3-17H2
• InChIKey: WULRLADCJAZTKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(cyclohexylmethyl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(cyclohexylmethyl)-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): 0.71303374
• LogD (pH = 7.4): 1.3495227
• Log P: 3.9361758
• 摩尔折射率: 126.1262 cm^3
• 极化性: 43.90927 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: 3.26
• LOG S: -5.66
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6