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

• ChemBase编号: 849864
• 分子式: C22H33N5O2S
• 平均质量: 431.59472
• 单一同位素质量: 431.23549632
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(Cc1nc(sc1)C)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N(Cc1csc(n1)C)C)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C22H33N5O2S/c1-15(2)12-27-20-6-5-18(25(4)13-17-14-30-16(3)23-17)11-19(20)21(24-27)22(28)26-7-9-29-10-8-26/h14-15,18H,5-13H2,1-4H3
• InChIKey: XVXBKHLSTLIZPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,3-thiazol-4-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-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3654539
• LogD (pH = 7.4): 1.9478989
• Log P: 2.2369297
• 摩尔折射率: 130.9294 cm^3
• 极化性: 45.44128 Å^3
• 极化表面积: 63.49 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: 2.06
• LOG S: -3.29
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5