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

• ChemBase编号: 518761
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NC(C)C)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NC(C)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H30N4O/c1-4-10-23-17-9-8-15(20-14(2)3)13-16(17)18(21-23)19(24)22-11-6-5-7-12-22/h4,14-15,20H,1,5-13H2,2-3H3
• InChIKey: CAVBUILIQHRZBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-N-(propan-2-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-isopropyl-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-isopropyl-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): -0.61161995
• LogD (pH = 7.4): 0.23785126
• Log P: 2.5952754
• 摩尔折射率: 109.5486 cm^3
• 极化性: 37.269745 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.96
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4