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

• ChemBase编号: 553921
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(CC=C)CC=C)C(=O)N1CCCCC1
• Canonical SMILES: C=CCN(C1CCc2c(C1)c(nn2C)C(=O)N1CCCCC1)CC=C
• InChI: InChI=1S/C20H30N4O/c1-4-11-23(12-5-2)16-9-10-18-17(15-16)19(21-22(18)3)20(25)24-13-7-6-8-14-24/h4-5,16H,1-2,6-15H2,3H3
• InChIKey: HRKXXMINSVLCFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(piperidine-1-carbonyl)-N,N-bis(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-3-(piperidine-1-carbonyl)-N,N-bis(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N,N-diallyl-1-methyl-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): 0.2931054
• LogD (pH = 7.4): 2.067231
• Log P: 2.9361904
• 摩尔折射率: 114.8386 cm^3
• 极化性: 38.791245 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.92
• LOG S: -3.22
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6