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

• ChemBase编号: 736816
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1cnccc1)C(=O)N1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1cccnc1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C22H31N5O/c1-16(2)15-27-20-8-7-18(24-14-17-6-5-9-23-13-17)12-19(20)21(25-27)22(28)26-10-3-4-11-26/h5-6,9,13,16,18,24H,3-4,7-8,10-12,14-15H2,1-2H3
• InChIKey: ZRDPTCYMSAHQOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-N-(3-pyridinylmethyl)-3-(1-pyrrolidinylcarbonyl)-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): -0.66499746
• LogD (pH = 7.4): 0.77082855
• Log P: 2.397178
• 摩尔折射率: 122.8174 cm^3
• 极化性: 42.441093 Å^3
• 极化表面积: 63.05 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: 1.27
• LOG S: -4.44
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5