N-cyclohexyl-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 465540
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1CCCCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NC1CCCCC1)C)N1CCCC1
• InChI: InChI=1S/C19H30N4O/c1-22-17-10-9-15(20-14-7-3-2-4-8-14)13-16(17)18(21-22)19(24)23-11-5-6-12-23/h14-15,20H,2-13H2,1H3
• InChIKey: SXPHJTOPULKTTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-cyclohexyl-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-cyclohexyl-1-methyl-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): -0.7778549
• LogD (pH = 7.4): -0.14235672
• Log P: 2.4453444
• 摩尔折射率: 107.6317 cm^3
• 极化性: 36.7044 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -4.47
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3