1-(prop-2-en-1-yl)-N-[2-(propan-2-yloxy)ethyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 399847
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCOC(C)C)C(=O)N1CCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCOC(C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C20H32N4O2/c1-4-10-24-18-8-7-16(21-9-13-26-15(2)3)14-17(18)19(22-24)20(25)23-11-5-6-12-23/h4,15-16,21H,1,5-14H2,2-3H3
• InChIKey: PXIDDRQCAMDJEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(prop-2-en-1-yl)-N-[2-(propan-2-yloxy)ethyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(2-isopropoxyethyl)-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(2-isopropoxyethyl)-3-(1-pyrrolidinylcarbonyl)-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: 1
• LogD (pH = 5.5): -0.97323406
• LogD (pH = 7.4): 0.4296715
• Log P: 2.1037314
• 摩尔折射率: 115.9911 cm^3
• 极化性: 39.806873 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 1.04
• LOG S: -4.33
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7