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

• ChemBase编号: 738370
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1occc1)C(=O)N1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1ccco1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)14-25-19-8-7-16(22-13-17-6-5-11-27-17)12-18(19)20(23-25)21(26)24-9-3-4-10-24/h5-6,11,15-16,22H,3-4,7-10,12-14H2,1-2H3
• InChIKey: IEGUFUWEEIJNIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(furan-2-ylmethyl)-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2-furylmethyl)-1-isobutyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07274997
• LogD (pH = 7.4): 1.8004093
• Log P: 2.675097
• 摩尔折射率: 117.3652 cm^3
• 极化性: 40.21181 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -4.45
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5