1-ethyl-3-(pyrrolidine-1-carbonyl)-N-(quinolin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 555563
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc2c(nc1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cnc2c(c1)cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C24H29N5O/c1-2-29-22-10-9-19(14-20(22)23(27-29)24(30)28-11-5-6-12-28)25-15-17-13-18-7-3-4-8-21(18)26-16-17/h3-4,7-8,13,16,19,25H,2,5-6,9-12,14-15H2,1H3
• InChIKey: DDDOCLVLQHMYSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(pyrrolidine-1-carbonyl)-N-(quinolin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-3-(pyrrolidine-1-carbonyl)-N-(quinolin-3-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-3-(1-pyrrolidinylcarbonyl)-N-(3-quinolinylmethyl)-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): -0.22595362
• LogD (pH = 7.4): 1.1003685
• Log P: 2.8850098
• 摩尔折射率: 129.9 cm^3
• 极化性: 46.28344 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -5.5
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4