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

• ChemBase编号: 711481
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(CC=C)CC=C)C(=O)N1CCOCC1
• Canonical SMILES: C=CCN(C1CCc2c(C1)c(nn2CC(C)C)C(=O)N1CCOCC1)CC=C
• InChI: InChI=1S/C22H34N4O2/c1-5-9-24(10-6-2)18-7-8-20-19(15-18)21(23-26(20)16-17(3)4)22(27)25-11-13-28-14-12-25/h5-6,17-18H,1-2,7-16H2,3-4H3
• InChIKey: LCEXFJCYKNMFQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-N,N-bis(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-N,N-bis(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N,N-diallyl-1-isobutyl-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47135186
• LogD (pH = 7.4): 2.2454853
• Log P: 3.1116269
• 摩尔折射率: 125.5153 cm^3
• 极化性: 43.166367 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.64
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7