1-(2-methylpropyl)-N-[2-(morpholin-4-yl)ethyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 643370
• 分子式: C22H37N5O2
• 平均质量: 403.56148
• 单一同位素质量: 403.29472545
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCN1CCOCC1)C(=O)N1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCCN1CCOCC1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C22H37N5O2/c1-17(2)16-27-20-6-5-18(23-7-10-25-11-13-29-14-12-25)15-19(20)21(24-27)22(28)26-8-3-4-9-26/h17-18,23H,3-16H2,1-2H3
• InChIKey: UEAHNMWIXVSRIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-N-[2-(morpholin-4-yl)ethyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-(2-methylpropyl)-N-[2-(morpholin-4-yl)ethyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-N-[2-(4-morpholinyl)ethyl]-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4875664
• LogD (pH = 7.4): -0.23881213
• Log P: 1.6905212
• 摩尔折射率: 127.4553 cm^3
• 极化性: 44.45283 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.58
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6