3-(azepane-1-carbonyl)-N-(1,2-oxazol-3-ylmethyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 612903
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1nocc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1nocc1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H31N5O2/c1-2-10-26-19-8-7-16(22-15-17-9-13-28-24-17)14-18(19)20(23-26)21(27)25-11-5-3-4-6-12-25/h9,13,16,22H,2-8,10-12,14-15H2,1H3
• InChIKey: IFSNWVIGEKRLJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-(1,2-oxazol-3-ylmethyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-(1,2-oxazol-3-ylmethyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-N-(3-isoxazolylmethyl)-1-propyl-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): 0.40122357
• LogD (pH = 7.4): 2.0952196
• Log P: 2.5850322
• 摩尔折射率: 120.6245 cm^3
• 极化性: 41.18323 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.38
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4