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: 488961
• 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(C)C)CCC(C2)NCc1onc(c1)C)C(=O)N1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1onc(c1)C)C(=O)N1CCCC1)C
• InChI: InChI=1S/C21H31N5O2/c1-14(2)13-26-19-7-6-16(22-12-17-10-15(3)24-28-17)11-18(19)20(23-26)21(27)25-8-4-5-9-25/h10,14,16,22H,4-9,11-13H2,1-3H3
• InChIKey: PURKNQVMAVKHCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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-[(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-[(3-methyl-5-isoxazolyl)methyl]-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 极化性: 41.10496 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
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2954009
• LogD (pH = 7.4): 1.4270645
• Log P: 2.030767
• 摩尔折射率: 120.8853 cm^3

Provided by Chembridge

• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -4.85