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

• ChemBase编号: 639905
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC(C)C)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC(C)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H32N4O/c1-4-10-24-18-9-8-16(21-14-15(2)3)13-17(18)19(22-24)20(25)23-11-6-5-7-12-23/h4,15-16,21H,1,5-14H2,2-3H3
• InChIKey: LLZXWLVGFNDFED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-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-methylpropyl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-isobutyl-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): -0.15437399
• LogD (pH = 7.4): 0.52428377
• Log P: 3.0661957
• 摩尔折射率: 114.1254 cm^3
• 极化性: 39.11182 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: 2.07
• LOG S: -4.67
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5