N-(furan-2-ylmethyl)-N-methyl-3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 658637
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N(Cc1occc1)C)C(=O)N1CCOCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(Cc1ccco1)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H30N4O3/c1-3-8-25-19-7-6-16(23(2)15-17-5-4-11-28-17)14-18(19)20(22-25)21(26)24-9-12-27-13-10-24/h4-5,11,16H,3,6-10,12-15H2,1-2H3
• InChIKey: CJLKPSRNXGXLSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-methyl-3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(furan-2-ylmethyl)-N-methyl-3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2-furylmethyl)-N-methyl-3-(4-morpholinylcarbonyl)-1-propyl-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): -0.8287772
• LogD (pH = 7.4): 0.91755074
• Log P: 2.0688741
• 摩尔折射率: 119.7218 cm^3
• 极化性: 40.921917 Å^3
• 极化表面积: 63.74 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: 6
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.71
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 4