N-methyl-N-(pyrimidin-4-ylmethyl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase编号: 843450
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)N(Cc1ncncc1)C
• Canonical SMILES: O=C(N(Cc1ccncn1)C)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C16H21N5O/c1-21(10-12-8-9-17-11-18-12)16(22)7-6-15-13-4-2-3-5-14(13)19-20-15/h8-9,11H,2-7,10H2,1H3,(H,19,20)
• InChIKey: MSHFIYALNZRWNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(pyrimidin-4-ylmethyl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC传统名: N-methyl-N-(pyrimidin-4-ylmethyl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• 别名: N-methyl-N-(4-pyrimidinylmethyl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.967259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9719462
• LogD (pH = 7.4): 0.9728433
• Log P: 0.97285473
• 摩尔折射率: 85.1142 cm^3
• 极化性: 31.842209 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.41
• LOG S: -3.17
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5