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

• ChemBase编号: 618332
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(Cc1onc(c1)C)C)C(=O)N1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N(Cc1onc(c1)C)C)C(=O)N1CCCC1)C
• InChI: InChI=1S/C22H33N5O2/c1-15(2)13-27-20-8-7-17(25(4)14-18-11-16(3)24-29-18)12-19(20)21(23-27)22(28)26-9-5-6-10-26/h11,15,17H,5-10,12-14H2,1-4H3
• InChIKey: MJEGRINONSRQOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-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: 0
• LogD (pH = 5.5): -0.0890408
• LogD (pH = 7.4): 1.6788032
• Log P: 2.413815
• 摩尔折射率: 126.18 cm^3
• 极化性: 42.942017 Å^3
• 极化表面积: 67.4 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: 6
• 质子供体: 0
• Log P: 1.48
• LOG S: -4.23
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5