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

• ChemBase编号: 636264
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1onc(c1)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1onc(c1)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H33N5O2/c1-3-10-27-20-9-8-17(23-15-18-13-16(2)25-29-18)14-19(20)21(24-27)22(28)26-11-6-4-5-7-12-26/h13,17,23H,3-12,14-15H2,1-2H3
• InChIKey: FBQXMLMLINZIPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-N-[(3-methyl-5-isoxazolyl)methyl]-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): 0.22865972
• LogD (pH = 7.4): 1.95114
• Log P: 2.5549314
• 摩尔折射率: 125.6157 cm^3
• 极化性: 42.94206 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: 1.73
• LOG S: -5.04
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4