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

• ChemBase编号: 846275
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCC1CC1)C(=O)N1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCC1CC1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C20H32N4O/c1-14(2)13-24-18-8-7-16(21-12-15-5-6-15)11-17(18)19(22-24)20(25)23-9-3-4-10-23/h14-16,21H,3-13H2,1-2H3
• InChIKey: DFBWVSZIKLDTAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(cyclopropylmethyl)-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(cyclopropylmethyl)-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): -0.5437035
• LogD (pH = 7.4): 0.21787901
• Log P: 2.6709545
• 摩尔折射率: 112.3037 cm^3
• 极化性: 38.54485 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.43
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5