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

• ChemBase编号: 494175
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCN1CCCCC1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCN1CCCCC1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H35N5O/c1-2-26-19-9-8-17(22-10-15-24-11-4-3-5-12-24)16-18(19)20(23-26)21(27)25-13-6-7-14-25/h17,22H,2-16H2,1H3
• InChIKey: KTEHXCRGVCHYAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(piperidin-1-yl)ethyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[2-(piperidin-1-yl)ethyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-[2-(1-piperidinyl)ethyl]-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): -2.3619778
• LogD (pH = 7.4): -0.18158072
• Log P: 1.8718927
• 摩尔折射率: 121.5272 cm^3
• 极化性: 41.91339 Å^3
• 极化表面积: 53.4 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: 1.51
• LOG S: -3.46
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5