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

• ChemBase编号: 340745
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1occc1)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1ccco1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H30N4O3/c1-15(2)14-25-19-6-5-16(22-13-17-4-3-9-28-17)12-18(19)20(23-25)21(26)24-7-10-27-11-8-24/h3-4,9,15-16,22H,5-8,10-14H2,1-2H3
• InChIKey: LXPLYCUCTZFBKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(furan-2-ylmethyl)-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2-furylmethyl)-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: 1
• LogD (pH = 5.5): -0.5515215
• LogD (pH = 7.4): 1.176141
• Log P: 2.0507991
• 摩尔折射率: 118.8987 cm^3
• 极化性: 40.921936 Å^3
• 极化表面积: 72.53 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: 1
• Log P: 1.47
• LOG S: -3.48
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5