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

• ChemBase编号: 567464
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(Cc1onc(c1)C)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N(Cc1onc(c1)C)C)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C22H33N5O3/c1-15(2)13-27-20-6-5-17(25(4)14-18-11-16(3)24-30-18)12-19(20)21(23-27)22(28)26-7-9-29-10-8-26/h11,15,17H,5-10,12-14H2,1-4H3
• InChIKey: VETCHLBDLAVQKF-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-(morpholine-4-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-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.83

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7132917
• LogD (pH = 7.4): 1.054548
• Log P: 1.789517
• 摩尔折射率: 127.7135 cm^3
• 极化性: 43.65664 Å^3
• 极化表面积: 76.63 Å^2