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

• ChemBase编号: 676010
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(Cc1occc1)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N(Cc1ccco1)C)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C22H32N4O3/c1-16(2)14-26-20-7-6-17(24(3)15-18-5-4-10-29-18)13-19(20)21(23-26)22(27)25-8-11-28-12-9-25/h4-5,10,16-17H,6-9,11-15H2,1-3H3
• InChIKey: HDKHKYXASQKAGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-methyl-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(furan-2-ylmethyl)-N-methyl-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2-furylmethyl)-1-isobutyl-N-methyl-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): -0.46365896
• LogD (pH = 7.4): 1.2827029
• Log P: 2.433847
• 摩尔折射率: 124.1934 cm^3
• 极化性: 42.75843 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: 1.94
• LOG S: -2.88
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 5