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

• ChemBase编号: 511109
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1nocc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1nocc1)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H31N5O2/c1-3-26-19-9-8-17(24(2)15-16-10-13-28-23-16)14-18(19)20(22-26)21(27)25-11-6-4-5-7-12-25/h10,13,17H,3-9,11-12,14-15H2,1-2H3
• InChIKey: GYWJOBCQYAFYFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-ethyl-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-ethyl-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-1-ethyl-N-(3-isoxazolylmethyl)-N-methyl-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: 0
• LogD (pH = 5.5): 0.63450223
• LogD (pH = 7.4): 2.185855
• Log P: 2.4455576
• 摩尔折射率: 121.3952 cm^3
• 极化性: 41.183216 Å^3
• 极化表面积: 67.4 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: 6
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.28
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4