N-[(5-methylfuran-2-yl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 659625
• 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)NCc1oc(cc1)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1ccc(o1)C)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C22H32N4O3/c1-15(2)14-26-20-7-5-17(23-13-18-6-4-16(3)29-18)12-19(20)21(24-26)22(27)25-8-10-28-11-9-25/h4,6,15,17,23H,5,7-14H2,1-3H3
• InChIKey: WYHWHJLAXZBUFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-N-[(5-methyl-2-furyl)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: 1
• LogD (pH = 5.5): -0.39163366
• LogD (pH = 7.4): 1.3302075
• Log P: 2.2503605
• 摩尔折射率: 124.0484 cm^3
• 极化性: 42.683987 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: 1.97
• LOG S: -4.26
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5